compound 19 [PMID: 19191557]   Click here for help

GtoPdb Ligand ID: 3124

Compound class: Synthetic organic
Comment: ChEMBL represents this compound without the charges.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 143.51
Molecular weight 408.07
XLogP 2.12
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCn1c2ccc(cc2c2c1cccc2)CCCC(S(=O)(=O)[O-])P(=O)([O-])[O-]
Isomeric SMILES CCn1c2ccc(cc2c2c1cccc2)CCCC(S(=O)(=O)[O-])P(=O)([O-])[O-]
InChI InChI=1S/C18H22NO6PS/c1-2-19-16-8-4-3-7-14(16)15-12-13(10-11-17(15)19)6-5-9-18(26(20,21)22)27(23,24)25/h3-4,7-8,10-12,18H,2,5-6,9H2,1H3,(H2,20,21,22)(H,23,24,25)/p-3
InChI Key ZZMVEURNXXVJQQ-UHFFFAOYSA-K
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(9-ethyl-9H-carbazol-3-yl)-1-phosphonatobutane-1-sulfonate
Database Links Click here for help
ChEMBL Ligand CHEMBL1208007
GtoPdb PubChem SID 135649794
PubChem CID 56947058
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