Molecule

ID:74579

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇ClN₄
Molecular Mass
230.65308
Exact Mass
230.03592392
Charge
0
InChI
InChI=1S/C11H7ClN4/c12-9-3-1-8(2-4-9)7-16-11(6-14)10(15)5-13/h1-4,7H,15H2
InChIKey
KJZDATYEDLQQIQ-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=C(\C#N)/N)/N=C/c1ccc(cc1)Cl
Isomeric Smiles
N(=C\c1ccc(cc1)Cl)/C(=C(/C#N)\N)/C#N
Calculated Properties
JChem
Acid pKa
19.562805
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.248207
LogD (pH = 7.4)
1.2482285
Log P
1.2482288
Molar Refractivity
64.2972
Polarizability
22.720856
Polar Surface Area
85.96
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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