AB46882
76-09-5 | Pinacol
Manufacturer: A2B Chem
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CatalogNumber
AB46882
ChemicalName
Pinacol
CasNumber
76-09-5
MolecularFormula
C6H14O2
MolecularWeight
118.1742
MdlNumber
MFCD00149294
Smiles
CC(C(O)(C)C)(O)C
NscNumber
25943
Complexity
72.5
Covalently-bondedUnitCount
1
HeavyAtomCount
8
HydrogenBondAcceptorCount
2
HydrogenBondDonorCount
2
RotatableBondCount
1
Xlogp3
0.1
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CatalogNumber: AB46882
ChemicalName: Pinacol
CasNumber: 76-09-5
MolecularFormula: C6H14O2
MolecularWeight: 118.1742
MdlNumber: MFCD00149294
Smiles: CC(C(O)(C)C)(O)C
NscNumber: 25943
Complexity: 72.5
Covalently-bondedUnitCount: 1
HeavyAtomCount: 8
HydrogenBondAcceptorCount: 2
HydrogenBondDonorCount: 2
RotatableBondCount: 1
Xlogp3: 0.1
CatalogNumber:
AB46882
ChemicalName:
Pinacol
CasNumber:
76-09-5
MolecularFormula:
C6H14O2
MolecularWeight:
118.1742
MdlNumber:
MFCD00149294
Smiles:
CC(C(O)(C)C)(O)C
NscNumber:
25943
Complexity:
72.5
Covalently-bondedUnitCount:
1
HeavyAtomCount:
8
HydrogenBondAcceptorCount:
2
HydrogenBondDonorCount:
2
RotatableBondCount:
1
Xlogp3:
0.1
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: C=CB1OC(C(O1)(C)C)(C)C
NscNumber: __
Complexity: 159
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
C=CB1OC(C(O1)(C)C)(C)C
NscNumber:
__
Complexity:
159
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: AB46884
ChemicalName: Piperacillin sodium salt
CasNumber: 59703-84-3
MolecularFormula: C23H26N5NaO7S
MolecularWeight: 539.5366
MdlNumber: MFCD00917471
Smiles: CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C)c1ccccc1.[Na+]
NscNumber: __
Complexity: __
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
AB46884
ChemicalName:
Piperacillin sodium salt
CasNumber:
59703-84-3
MolecularFormula:
C23H26N5NaO7S
MolecularWeight:
539.5366
MdlNumber:
MFCD00917471
Smiles:
CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C)c1ccccc1.[Na+]
NscNumber:
__
Complexity:
__
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: O=C(N1CCNCC1)C1CCCO1
NscNumber: __
Complexity: 190
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: -0.5
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
O=C(N1CCNCC1)C1CCCO1
NscNumber:
__
Complexity:
190
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
-0.5