PAC1   Click here for help

GtoPdb Ligand ID: 5238

Synonyms: PAC-1
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 68.17
Molecular weight 392.22
XLogP 3.83
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C=CCc1cccc(c1O)C=NNC(=O)CN1CCN(CC1)Cc1ccccc1
Isomeric SMILES C=CCc1cccc(c1O)/C=N\NC(=O)CN1CCN(CC1)Cc1ccccc1
InChI InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16-
InChI Key YQNRVGJCPCNMKT-JLPGSUDCSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(4-benzylpiperazin-1-yl)-N'-[(1Z)-[2-hydroxy-3-(prop-2-en-1-yl)phenyl]methylidene]acetohydrazide
Synonyms Click here for help
PAC-1
Database Links Click here for help
CAS Registry No. 315183-21-2
GtoPdb PubChem SID 178101922
PubChem CID 6753378
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Wikipedia PAC-1