4-(n-propyl)amino-3-nitrobenzoic acid   Click here for help

GtoPdb Ligand ID: 5801

Synonyms: compound 5c [PMID: 17931863] [1]
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 2
Rotatable bonds 5
Topological polar surface area 92.47
Molecular weight 224.08
XLogP 2.81
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCNc1ccc(cc1[N+](=O)[O-])C(=O)O
Isomeric SMILES CCCNc1ccc(cc1[N+](=O)[O-])C(=O)O
InChI InChI=1S/C10H12N2O4/c1-2-5-11-8-4-3-7(10(13)14)6-9(8)12(15)16/h3-4,6,11H,2,5H2,1H3,(H,13,14)
InChI Key OVDGUTHABMXVMI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-nitro-4-propylaminobenzoic acid
Synonyms Click here for help
compound 5c [PMID: 17931863] [1]
Database Links Click here for help
CAS Registry No. 68740-31-8
ChEMBL Ligand CHEMBL236011
GtoPdb PubChem SID 178102426
PubChem CID 11715556
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