Molecule

ID:74196

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClNO₂
Molecular Mass
173.59692
Exact Mass
173.02435618
Charge
0
InChI
InChI=1S/C7H7NO2.ClH/c1-5-2-3-8-4-6(5)7(9)10;/h2-4H,1H3,(H,9,10);1H
InChIKey
QNKFCIXWPNMUAH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnccc1C.Cl
Isomeric Smiles
n1cc(c(cc1)C)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
1.8646415
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.38763085
LogD (pH = 7.4)
-1.6485449
Log P
-0.26759207
Molar Refractivity
36.1985
Polarizability
13.547469
Polar Surface Area
50.19
Rotatable Bonds
1
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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