Molecule

ID:68092

General Information
Structure
Molecular Formula
C₇H₆ClNO₂
Molecular Mass
171.58104
Exact Mass
171.00870612
Charge
0
InChI
InChI=1S/C7H6ClNO2/c1-4-2-5(8)3-9-6(4)7(10)11/h2-3H,1H3,(H,10,11)
InChIKey
QQNDJNHLMAFNJI-UHFFFAOYSA-N
Canonic Smiles
Clc1cnc(c(c1)C)C(=O)O
Isomeric Smiles
c1(c(cc(cn1)Cl)C)C(=O)O
Calculated Properties
JChem
Acid pKa
0.8190756
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.05383189
LogD (pH = 7.4)
-1.4478389
Log P
1.9164727
Molar Refractivity
40.6313
Polarizability
15.514938
Polar Surface Area
50.19
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
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Molecule Details
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References
Bioactivity
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