Molecule

ID:114937

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇ClN₂O
Molecular Mass
230.64978
Exact Mass
230.02469053
Charge
0
InChI
InChI=1S/C12H7ClN2O/c13-10-3-1-2-8(6-10)11-5-4-9(7-14)12(16)15-11/h1-6H,(H,15,16)
InChIKey
CEXONEQUNDRHAJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc([nH]c1=O)c1cccc(c1)Cl
Isomeric Smiles
c1(c(=O)[nH]c(cc1)c1cc(Cl)ccc1)C#N
Calculated Properties
JChem
Acid pKa
7.040207
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7197529
LogD (pH = 7.4)
1.3142614
Log P
1.7306697
Molar Refractivity
63.5868
Polarizability
23.161345
Polar Surface Area
52.89
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