Molecule

ID:41345

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇ClN₂O
Molecular Mass
230.64978
Exact Mass
230.02469053
Charge
0
InChI
InChI=1S/C12H7ClN2O/c13-11-3-1-8(2-4-11)10-5-9(6-14)12(16)15-7-10/h1-5,7H,(H,15,16)
InChIKey
ZZPSWSVVNQNXJE-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(c[nH]c1=O)c1ccc(cc1)Cl
Isomeric Smiles
c1(c(=O)[nH]cc(c1)c1ccc(cc1)Cl)C#N
Calculated Properties
JChem
Acid pKa
7.383877
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9436729
LogD (pH = 7.4)
1.6880763
Log P
1.9486638
Molar Refractivity
62.2807
Polarizability
23.160784
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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