Molecule

ID:115003

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇ClN₂O
Molecular Mass
230.64978
Exact Mass
230.02469053
Charge
0
InChI
InChI=1S/C12H7ClN2O/c13-10-4-1-8(2-5-10)11-6-3-9(7-14)12(16)15-11/h1-6H,(H,15,16)
InChIKey
JZMASTOHXMIBJG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc([nH]c1=O)c1ccc(cc1)Cl
Isomeric Smiles
c1(c(=O)[nH]c(cc1)c1ccc(cc1)Cl)C#N
Calculated Properties
JChem
Acid pKa
7.0459366
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7198938
LogD (pH = 7.4)
1.3170612
Log P
1.7306697
Molar Refractivity
63.5868
Polarizability
23.160254
Polar Surface Area
52.89
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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