4-AMBA   Click here for help

GtoPdb Ligand ID: 4702

PDB Ligand
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 2
Topological polar surface area 63.32
Molecular weight 151.06
XLogP 0.76
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCc1ccc(cc1)C(=O)O
Isomeric SMILES NCc1ccc(cc1)C(=O)O
InChI InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)
InChI Key QCTBMLYLENLHLA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(aminomethyl)benzoic acid
Database Links Click here for help
CAS Registry No. 56-91-7 (source: Scifinder)
ChEMBL Ligand CHEMBL328875
DrugCentral Ligand 22
GtoPdb PubChem SID 178101414
PubChem CID 65526
RCSB PDB Ligand 4AZ
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Wikipedia Aminomethylbenzoic acid