Molecule

ID:115437

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClN₃O₂
Molecular Mass
211.60514
Exact Mass
211.01485413
Charge
0
InChI
InChI=1S/C8H6ClN3O2/c9-4-6(13)11-7-5-2-1-3-10-8(5)14-12-7/h1-3H,4H2,(H,11,12,13)
InChIKey
QIAQSOOPCGMYEF-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1noc2c1cccn2
Isomeric Smiles
c1(noc2c1cccn2)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.811809
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8759684
LogD (pH = 7.4)
0.87581056
Log P
0.8759704
Molar Refractivity
51.5531
Polarizability
19.098717
Polar Surface Area
68.02
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