AG72532
59147-84-1 | 2-((2-Hydroxyethyl)thio)-3-methylnaphthalene-1,4-dione
Manufacturer: A2B Chem
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CatalogNumber
AG72532
ChemicalName
2-((2-Hydroxyethyl)thio)-3-methylnaphthalene-1,4-dione
CasNumber
59147-84-1
MolecularFormula
C13H12O3S
MolecularWeight
248.2976
MdlNumber
MFCD11100314
Smiles
OCCSC1=C(C)C(=O)c2c(C1=O)cccc2
NscNumber
672121
Complexity
373
Covalently-bondedUnitCount
1
HeavyAtomCount
17
HydrogenBondAcceptorCount
4
HydrogenBondDonorCount
1
RotatableBondCount
3
Xlogp3
1.4
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CatalogNumber: AG72532
ChemicalName: 2-((2-Hydroxyethyl)thio)-3-methylnaphthalene-1,4-dione
CasNumber: 59147-84-1
MolecularFormula: C13H12O3S
MolecularWeight: 248.2976
MdlNumber: MFCD11100314
Smiles: OCCSC1=C(C)C(=O)c2c(C1=O)cccc2
NscNumber: 672121
Complexity: 373
Covalently-bondedUnitCount: 1
HeavyAtomCount: 17
HydrogenBondAcceptorCount: 4
HydrogenBondDonorCount: 1
RotatableBondCount: 3
Xlogp3: 1.4
CatalogNumber:
AG72532
ChemicalName:
2-((2-Hydroxyethyl)thio)-3-methylnaphthalene-1,4-dione
CasNumber:
59147-84-1
MolecularFormula:
C13H12O3S
MolecularWeight:
248.2976
MdlNumber:
MFCD11100314
Smiles:
OCCSC1=C(C)C(=O)c2c(C1=O)cccc2
NscNumber:
672121
Complexity:
373
Covalently-bondedUnitCount:
1
HeavyAtomCount:
17
HydrogenBondAcceptorCount:
4
HydrogenBondDonorCount:
1
RotatableBondCount:
3
Xlogp3:
1.4
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Smiles: OC(=O)[C@H]1O[C@@H](Oc2nc(Cl)c(cc2Cl)Cl)[C@@H]([C@H]([C@@H]1O)O)O
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OC(=O)[C@H]1O[C@@H](Oc2nc(Cl)c(cc2Cl)Cl)[C@@H]([C@H]([C@@H]1O)O)O
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Smiles: CC(CCCN1C(=O)c2c(C1=O)cccc2)Br
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CC(CCCN1C(=O)c2c(C1=O)cccc2)Br
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Smiles: C=C[C@]1(O)CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O
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ChemicalName:
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MolecularFormula:
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MolecularWeight:
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MdlNumber:
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Smiles:
C=C[C@]1(O)CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O
NscNumber:
__
Complexity:
__
Covalently-bondedUnitCount:
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HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
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