Molecule

ID:60613

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClNO₂
Molecular Mass
195.60244
Exact Mass
195.00870612
Charge
0
InChI
InChI=1S/C9H6ClNO2/c10-7-5-3-1-2-4-6(5)11-8(7)9(12)13/h1-4,11H,(H,12,13)
InChIKey
MVEQAUFZXJDLOP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]c2c(c1Cl)cccc2
Isomeric Smiles
c1ccc2[nH]c(c(c2c1)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4983702
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.26039588
LogD (pH = 7.4)
-1.1222142
Log P
2.2536366
Molar Refractivity
49.083
Polarizability
19.774935
Polar Surface Area
53.09
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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
Bioactivity
Navigation