Molecule
ID:78561
General Information
Molecular Formula
C₈H₈ClNO₂
Molecular Mass
185.60762
Exact Mass
185.02435618
Charge
0
InChI
InChI=1S/C8H8ClNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3
InChIKey
LOCJPOYKBUUVKU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)N)Cl
Isomeric Smiles
O=C(c1cc(c(cc1)Cl)N)OC
Calculated Properties
JChem
Acid pKa
19.649132
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.751806
LogD (pH = 7.4)
1.7518411
Log P
1.7518415
Molar Refractivity
47.5885
Polarizability
17.811832
Polar Surface Area
52.32
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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