1-phenylbiguanide   Click here for help

GtoPdb Ligand ID: 2284

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 102.78
Molecular weight 177.1
XLogP -0.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC(=Nc1ccccc1)N=C(N)N
Isomeric SMILES NC(=Nc1ccccc1)N=C(N)N
InChI InChI=1S/C8H11N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h1-5H,(H6,9,10,11,12,13)
InChI Key CUQCMXFWIMOWRP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(diaminomethylidene)-2-phenylguanidine
Database Links Click here for help
BindingDB Ligand 50053596
CAS Registry No. 55-57-2
ChEBI CHEBI:113504
ChEMBL Ligand CHEMBL13791
GtoPdb PubChem SID 135649670
PubChem CID 4780
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