Molecule

ID:101575

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNO₂
Molecular Mass
197.61832
Exact Mass
197.02435618
Charge
0
InChI
InChI=1S/C9H8ClNO2/c1-12-8-4-7(10)9(13-2)3-6(8)5-11/h3-4H,1-2H3
InChIKey
ZUWPOBVDQKRCAB-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(OC)c(cc1OC)Cl
Isomeric Smiles
c1(c(cc(c(c1)OC)Cl)OC)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1180441
LogD (pH = 7.4)
2.1180441
Log P
2.1180441
Molar Refractivity
49.5108
Polarizability
19.127668
Polar Surface Area
42.25
Rotatable Bonds
2
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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