Molecule
ID:57477
General Information
Molecular Formula
C₈H₈ClNO
Molecular Mass
169.60822
Exact Mass
169.02944156
Charge
0
InChI
InChI=1S/C8H8ClNO/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H2,10,11)
InChIKey
OVILZFVTUVWJTO-UHFFFAOYSA-N
Canonic Smiles
ClCc1ccc(cc1)C(=O)N
Isomeric Smiles
c1c(ccc(c1)CCl)C(=O)N
Calculated Properties
JChem
Acid pKa
14.486742
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.4111276
LogD (pH = 7.4)
1.4111282
Log P
1.4111282
Molar Refractivity
45.0033
Polarizability
16.835846
Polar Surface Area
43.09
Rotatable Bonds
2
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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