Molecule

ID:28526

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClN₃O₂
Molecular Mass
223.61584
Exact Mass
223.01485413
Charge
0
InChI
InChI=1S/C9H6ClN3O2/c10-6-2-1-3-7(8(6)9(14)15)13-4-11-12-5-13/h1-5H,(H,14,15)
InChIKey
OMZYVXNFZJKXPR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(Cl)cccc1n1cnnc1
Isomeric Smiles
c1(c(n2cnnc2)cccc1Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6937532
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.8747816
LogD (pH = 7.4)
-3.6751764
Log P
-0.4231771
Molar Refractivity
66.2836
Polarizability
20.831118
Polar Surface Area
68.01
Rotatable Bonds
2
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