EGIS-7625   Click here for help

GtoPdb Ligand ID: 176

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 75.64
Molecular weight 326.17
XLogP 3
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Nc1cc(N2CCN(CC2)Cc2ccccc2)c(cc1C)[N+](=O)[O-]
Isomeric SMILES Nc1cc(N2CCN(CC2)Cc2ccccc2)c(cc1C)[N+](=O)[O-]
InChI InChI=1S/C18H22N4O2/c1-14-11-18(22(23)24)17(12-16(14)19)21-9-7-20(8-10-21)13-15-5-3-2-4-6-15/h2-6,11-12H,7-10,13,19H2,1H3
InChI Key ZEFXWOMFCPRXJW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-methyl-4-nitro-5-[4-(phenylmethyl)piperazin-1-yl]aniline
Database Links Click here for help
ChEMBL Ligand CHEMBL1628720
GtoPdb PubChem SID 135650223
PubChem CID 9930789
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