Molecule

ID:112993

General Information
Structure
Molecular Formula
C₇H₈ClNO₂
Molecular Mass
173.59692
Exact Mass
173.02435618
Charge
0
InChI
InChI=1S/C7H8ClNO2/c1-11-6-2-7(8)9-3-5(6)4-10/h2-3,10H,4H2,1H3
InChIKey
STELNDMAIYYQSV-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Cl)ncc1CO
Isomeric Smiles
c1c(c(cnc1Cl)CO)OC
Calculated Properties
JChem
Acid pKa
14.329755
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6545421
LogD (pH = 7.4)
0.6547712
Log P
0.6547742
Molar Refractivity
43.0463
Polarizability
16.397999
Polar Surface Area
42.35
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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