compound 4 [Balasubramanian et al., 1992]   Click here for help

GtoPdb Ligand ID: 2962

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 124.19
Molecular weight 453.14
XLogP 3.09
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(CC(C=CC(=C1c2ccc(cc2c2c1ccc(c2)F)F)c1nnnn1C)O)CC(=O)[O-]
Isomeric SMILES OC(CC(/C=C/C(=C1c2ccc(cc2c2c1ccc(c2)F)F)c1nnnn1C)O)CC(=O)[O-]
InChI InChI=1S/C23H20F2N4O4/c1-29-23(26-27-28-29)18(7-4-14(30)10-15(31)11-21(32)33)22-16-5-2-12(24)8-19(16)20-9-13(25)3-6-17(20)22/h2-9,14-15,30-31H,10-11H2,1H3,(H,32,33)/p-1/b7-4+
InChI Key FKJZGUOTNGCEHQ-QPJJXVBHSA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(6E)-8-[(9Z)-3,6-difluoro-9H-fluoren-9-ylidene]-3,5-dihydroxy-8-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)oct-6-enoate
Database Links Click here for help
ChEMBL Ligand CHEMBL1204661
GtoPdb PubChem SID 178100249
PubChem CID 73755029
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