Molecule

ID:44255

General Information
Structure
Molecular Formula
C₉H₈ClNO₂
Molecular Mass
197.61832
Exact Mass
197.02435618
Charge
0
InChI
InChI=1S/C9H8ClNO2/c1-12-7-4-3-6(5-11)8(10)9(7)13-2/h3-4H,1-2H3
InChIKey
DVVLTABTKVOGCS-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)ccc(c1Cl)C#N
Isomeric Smiles
c1(c(ccc(c1Cl)C#N)OC)OC
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
19.144281
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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