Molecule

ID:39741

General Information
Structure
Molecular Formula
C₉H₇ClN₂O
Molecular Mass
194.61768
Exact Mass
194.02469053
Charge
0
InChI
InChI=1S/C9H7ClN2O/c1-5-8(6(2)13)3-7(4-11)9(10)12-5/h3H,1-2H3
InChIKey
BPRSEFHIDZKEAD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(C(=O)C)c(nc1Cl)C
Isomeric Smiles
c1(c(cc(c(n1)C)C(=O)C)C#N)Cl
Calculated Properties
JChem
Acid pKa
15.584129
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1249092
LogD (pH = 7.4)
1.1249092
Log P
1.1249092
Molar Refractivity
50.4831
Polarizability
18.757679
Polar Surface Area
53.75
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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