Molecule
ID:90589
General Information
Molecular Formula
C₇H₆ClNO₂
Molecular Mass
171.58104
Exact Mass
171.00870612
Charge
0
InChI
InChI=1S/C7H6ClNO2/c1-4-2-5(7(10)11)3-9-6(4)8/h2-3H,1H3,(H,10,11)
InChIKey
MAOUFLRMKAFPTB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(c(c1)C)Cl
Isomeric Smiles
n1cc(cc(c1Cl)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7345572
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.014919619
LogD (pH = 7.4)
-1.5405484
Log P
1.7507995
Molar Refractivity
42.0646
Polarizability
15.552662
Polar Surface Area
50.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Loading...
Bioactivity
Loading...