Molecule

ID:76083

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆ClN₃
Molecular Mass
215.63844
Exact Mass
215.02502489
Charge
0
InChI
InChI=1S/C11H6ClN3/c12-11-8(6-13)3-4-10(15-11)9-2-1-5-14-7-9/h1-5,7H
InChIKey
RVBMVHJVENJEOQ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(nc1Cl)c1cccnc1
Isomeric Smiles
n1cc(ccc1)c1ccc(c(n1)Cl)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2285073
LogD (pH = 7.4)
2.2509985
Log P
2.2512946
Molar Refractivity
58.0961
Polarizability
23.263758
Polar Surface Area
49.57
Rotatable Bonds
1
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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