Molecule
ID:90761
General Information
Molecular Formula
C₇H₃ClN₂O₂
Molecular Mass
182.56392
Exact Mass
181.98830503
Charge
0
InChI
InChI=1S/C7H3ClN2O2/c8-5-1-4(2-9)6(7(11)12)10-3-5/h1,3H,(H,11,12)
InChIKey
FIQQYYHLOMZXKH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ncc(cc1C#N)Cl
Isomeric Smiles
n1c(c(cc(c1)Cl)C#N)C(=O)O
Calculated Properties
JChem
Acid pKa
3.215712
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0037929
LogD (pH = 7.4)
-2.1835706
Log P
1.2591475
Molar Refractivity
41.3117
Polarizability
15.644892
Polar Surface Area
73.98
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...