Molecule

ID:42755

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClN₂O
Molecular Mass
194.61768
Exact Mass
194.02469053
Charge
0
InChI
InChI=1S/C9H7ClN2O/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,11H2
InChIKey
KRQFEURBUJROHA-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1noc(c1)N
Isomeric Smiles
c1c(noc1N)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
15.772864
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2351766
LogD (pH = 7.4)
2.2352753
Log P
2.2352767
Molar Refractivity
51.0227
Polarizability
20.259192
Polar Surface Area
52.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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