Molecule

ID:136812

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O
Molecular Mass
227.26182
Exact Mass
227.10586205
Charge
0
InChI
InChI=1S/C13H13N3O/c14-7-1-9-16(10-2-8-15)13-5-3-12(11-17)4-6-13/h3-6,11H,1-2,9-10H2
InChIKey
VWILPRABHZNINB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)N(CCC#N)CCC#N
Isomeric Smiles
c1cc(ccc1C=O)N(CCC#N)CCC#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.3396538
LogD (pH = 7.4)
1.3396815
Log P
1.3396819
Molar Refractivity
66.5972
Polarizability
24.097288
Polar Surface Area
67.89
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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