Molecule

ID:68663

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClNO₂
Molecular Mass
171.58104
Exact Mass
171.00870612
Charge
0
InChI
InChI=1S/C7H6ClNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,9H2,(H,10,11)
InChIKey
SZCPTRGBOVXVCA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(N)cccc1Cl
Isomeric Smiles
C(=O)(c1c(cccc1Cl)N)O
Calculated Properties
JChem
Acid pKa
4.0216894
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.30557555
LogD (pH = 7.4)
-1.2258328
Log P
2.0559475
Molar Refractivity
42.8194
Polarizability
15.761588
Polar Surface Area
63.32
Rotatable Bonds
1
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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