Molecule

ID:14969

General Information
Structure
Molecular Formula
C₇H₈ClNO₂
Molecular Mass
173.59692
Exact Mass
173.02435618
Charge
0
InChI
InChI=1S/C7H7NO2.ClH/c9-7(10)4-6-2-1-3-8-5-6;/h1-3,5H,4H2,(H,9,10);1H
InChIKey
XVCCOEWNFXXUEV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cccnc1.Cl
Isomeric Smiles
c1ccc(cn1)CC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.6136642
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1818379
LogD (pH = 7.4)
-2.749379
Log P
-0.59330404
Molar Refractivity
35.2087
Polarizability
13.643388
Polar Surface Area
50.19
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
No Data Available
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Molecule Details
References
Bioactivity
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