Basic information
- CAS
64046-92-0- Standard SMILES
Nc1c(SCc2ccccc2)cc(O)c2c1C(=O)c1ccccc1C2=O- InChIKey
CAGMRPBJBPDUIJ-UHFFFAOYSA-N- Molecular formula
- C21H15NO3S
- Average molar mass
- 361.4 g/mol
- Monoisotopic mass
- 361.07726451
Names & identifiers
- Preferred name
- Anthraquinone, 1-amino-2-benzylthio-4-hydroxy-
- IUPAC
- 1-amino-2-benzylsulfanyl-4-hydroxyanthracene-9,10-dione
Names & synonyms
ANTHRAQUINONE, 1-AMINO-2-BENZYLTHIO-4-HYDROXY-1-Amino-2-benzylmercapto-4-hydroxyanthraquinone64046-92-0DTXSID80214108RefChem:319863DTXCID40136599SCHEMBL117621901-AMINO-2-(BENZYLSULFANYL)-4-HYDROXYANTHRACENE-9,10-DIONE
Database identifiers
- CAS
64046-92-0- PubChem CID
- 46677
- DTXSID
DTXSID80214108
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 547
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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