Molecule

ID:44636

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClN₂O
Molecular Mass
194.61768
Exact Mass
194.02469053
Charge
0
InChI
InChI=1S/C9H7ClN2O/c10-7-3-6(4-11)9(13)12-8(7)5-1-2-5/h3,5H,1-2H2,(H,12,13)
InChIKey
IJYDXVGPMQNYGX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Cl)c([nH]c1=O)C1CC1
Isomeric Smiles
c1(c([nH]c(=O)c(c1)C#N)C1CC1)Cl
Calculated Properties
JChem
Acid pKa
6.2629256
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9024701
LogD (pH = 7.4)
0.20436482
Log P
0.96315897
Molar Refractivity
50.8276
Polarizability
18.315836
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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