AI29248
130-20-1 | Vat blue 6
Manufacturer: A2B Chem
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CatalogNumber
AI29248
ChemicalName
Vat blue 6
CasNumber
130-20-1
MolecularFormula
C28H12Cl2N2O4
MolecularWeight
511.3119
MdlNumber
MFCD00046965
Smiles
Clc1cc2c(c3c1[nH]c1c([nH]3)c(Cl)cc3c1c(=O)c1c(c3=O)cccc1)c(=O)c1c(c2=O)cccc1
NscNumber
74700
Complexity
926
Covalently-bondedUnitCount
1
HeavyAtomCount
36
HydrogenBondAcceptorCount
6
HydrogenBondDonorCount
2
Xlogp3
6.1
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CatalogNumber: AI29248
ChemicalName: Vat blue 6
CasNumber: 130-20-1
MolecularFormula: C28H12Cl2N2O4
MolecularWeight: 511.3119
MdlNumber: MFCD00046965
Smiles: Clc1cc2c(c3c1[nH]c1c([nH]3)c(Cl)cc3c1c(=O)c1c(c3=O)cccc1)c(=O)c1c(c2=O)cccc1
NscNumber: 74700
Complexity: 926
Covalently-bondedUnitCount: 1
HeavyAtomCount: 36
HydrogenBondAcceptorCount: 6
HydrogenBondDonorCount: 2
Xlogp3: 6.1
CatalogNumber:
AI29248
ChemicalName:
Vat blue 6
CasNumber:
130-20-1
MolecularFormula:
C28H12Cl2N2O4
MolecularWeight:
511.3119
MdlNumber:
MFCD00046965
Smiles:
Clc1cc2c(c3c1[nH]c1c([nH]3)c(Cl)cc3c1c(=O)c1c(c3=O)cccc1)c(=O)c1c(c2=O)cccc1
NscNumber:
74700
Complexity:
926
Covalently-bondedUnitCount:
1
HeavyAtomCount:
36
HydrogenBondAcceptorCount:
6
HydrogenBondDonorCount:
2
Xlogp3:
6.1
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: O=C1CC(C)(C(=O)c2c1cccc2)S(=O)(=O)O.[Na]
NscNumber: __
Complexity: 466
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
O=C1CC(C)(C(=O)c2c1cccc2)S(=O)(=O)O.[Na]
NscNumber:
__
Complexity:
466
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
Xlogp3:
__
CatalogNumber: AI29250
ChemicalName: Riboflavin sodium phosphate
CasNumber: 130-40-5
MolecularFormula: C17H20N4NaO9P
MolecularWeight: 478.3256309999999
MdlNumber: MFCD00065362
Smiles: O=c1[nH]c(=O)c2-c(n1)n(C[C@@H]([C@@H]([C@@H](COP(=O)(O)[O-])O)O)O)c1c(n2)cc(c(c1)C)C.[Na+]
NscNumber: __
Complexity: 856
Covalently-bondedUnitCount: 2
HeavyAtomCount: 32
HydrogenBondAcceptorCount: 10
HydrogenBondDonorCount: 5
Xlogp3: __
CatalogNumber:
AI29250
ChemicalName:
Riboflavin sodium phosphate
CasNumber:
130-40-5
MolecularFormula:
C17H20N4NaO9P
MolecularWeight:
478.3256309999999
MdlNumber:
MFCD00065362
Smiles:
O=c1[nH]c(=O)c2-c(n1)n(C[C@@H]([C@@H]([C@@H](COP(=O)(O)[O-])O)O)O)c1c(n2)cc(c(c1)C)C.[Na+]
NscNumber:
__
Complexity:
856
Covalently-bondedUnitCount:
2
HeavyAtomCount:
32
HydrogenBondAcceptorCount:
10
HydrogenBondDonorCount:
5
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: O/N=C/c1cc2c(o1)ncc(c2)Br
NscNumber: __
Complexity: __
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
O/N=C/c1cc2c(o1)ncc(c2)Br
NscNumber:
__
Complexity:
__
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
Xlogp3:
__