Molecule
ID:10672
General Information
Molecular Formula
C₈H₈ClNO
Molecular Mass
169.60822
Exact Mass
169.02944156
Charge
0
InChI
InChI=1S/C8H8ClNO/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H2,10,11)
InChIKey
LBGDADHDWVIRII-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cccc(c1C)Cl
Isomeric Smiles
c1cc(c(c(c1)C(=O)N)C)Cl
Calculated Properties
JChem
Acid pKa
14.485489
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.941352
LogD (pH = 7.4)
1.9413522
Log P
1.9413521
Molar Refractivity
44.9824
Polarizability
16.811954
Polar Surface Area
43.09
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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