Molecule

ID:112950

General Information
Structure
Molecular Formula
C₇H₈ClNO₂
Molecular Mass
173.59692
Exact Mass
173.02435618
Charge
0
InChI
InChI=1S/C7H8ClNO2/c1-11-7-3-5(4-10)2-6(8)9-7/h2-3,10H,4H2,1H3
InChIKey
LGAAPDVGNCACDI-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CO)cc(n1)Cl
Isomeric Smiles
n1c(cc(cc1OC)CO)Cl
Calculated Properties
JChem
Acid pKa
14.625382
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2492316
LogD (pH = 7.4)
1.2492317
Log P
1.2492317
Molar Refractivity
43.3598
Polarizability
16.403568
Polar Surface Area
42.35
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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