Molecule
ID:87008
General Information
Molecular Formula
C₈H₈ClNO
Molecular Mass
169.60822
Exact Mass
169.02944156
Charge
0
InChI
InChI=1S/C8H8ClNO/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H2,10,11)
InChIKey
UFBWOBPUOXILAT-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(c(c1)Cl)C
Isomeric Smiles
O=C(c1ccc(c(c1)Cl)C)N
Calculated Properties
JChem
Acid pKa
14.394916
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.9413521
LogD (pH = 7.4)
1.9413522
Log P
1.9413521
Molar Refractivity
44.9824
Polarizability
16.811422
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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