Molecule

ID:27067

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClN₃O₂
Molecular Mass
211.60514
Exact Mass
211.01485413
Charge
0
InChI
InChI=1S/C8H6ClN3O2/c9-4-7(13)10-5-2-1-3-6-8(5)12-14-11-6/h1-3H,4H2,(H,10,13)
InChIKey
YKBYPBBMQWHNOF-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1cccc2c1non2
Isomeric Smiles
c12c(NC(=O)CCl)cccc1non2
Calculated Properties
JChem
Acid pKa
11.426713
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0983222
LogD (pH = 7.4)
1.0982839
Log P
1.0983226
Molar Refractivity
51.751
Polarizability
19.746712
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