JB 98064   Click here for help

GtoPdb Ligand ID: 1262

Synonyms: JB-98064
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 56.35
Molecular weight 350.22
XLogP 5.07
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(cc1)CN(C(=N)N)CCCCCCCN1CCCC1
Isomeric SMILES Clc1ccc(cc1)CN(C(=N)N)CCCCCCCN1CCCC1
InChI InChI=1S/C19H31ClN4/c20-18-10-8-17(9-11-18)16-24(19(21)22)15-5-3-1-2-4-12-23-13-6-7-14-23/h8-11H,1-7,12-16H2,(H3,21,22)
InChI Key ZRIVDXCYPBUSKL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[(4-chlorophenyl)methyl]-1-(7-pyrrolidin-1-ylheptyl)guanidine
Synonyms Click here for help
JB-98064
Database Links Click here for help
BindingDB Ligand 50240620
CAS Registry No. 485812-42-8 (source: Scifinder)
ChEMBL Ligand CHEMBL80582
GtoPdb PubChem SID 135650443
PubChem CID 10810249
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