PMID26394986-Compound-12
Basic information
- CAS
6635-00-3- Standard SMILES
O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2CNc2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c1- InChIKey
AIBIWCKHWTUBPW-UHFFFAOYSA-N- Molecular formula
- C25H19NO15S2
- Average molar mass
- 637.5 g/mol
- Monoisotopic mass
- 637.01961125
Names & identifiers
- Preferred name
- PMID26394986-Compound-12
- IUPAC
- 3-[2-[[(6,8-disulfonaphthalen-2-yl)amino]methyl]-3,4,5-trihydroxybenzoyl]oxy-4,5-dihydroxybenzoic acid
Names & synonyms
6635-00-3PMID26394986-Compound-12RefChem:3736243-[(2-{[(6,8-disulfonaphthalen-2-yl)amino]methyl}-3,4,5-trihydroxybenzoyl)oxy]-4,5-dihydroxybenzoic acidNSC42067CHEMBL1093990SCHEMBL12617089DTXSID60984973NSC-42067
Database identifiers
- CAS
6635-00-3- PubChem CID
- 237973
- DTXSID
DTXSID60984973- ChEMBL
CHEMBL1093990
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 302 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 9
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,230
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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