Molecule

ID:36041

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClN₃O
Molecular Mass
233.65372
Exact Mass
233.03558957
Charge
0
InChI
InChI=1S/C11H8ClN3O/c1-16-6-2-3-7-8(4-6)15-10-9(7)13-5-14-11(10)12/h2-5,15H,1H3
InChIKey
RUDFUWOBDUSDDG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)[nH]c1c2ncnc1Cl
Isomeric Smiles
c1c(cc2[nH]c3c(c2c1)ncnc3Cl)OC
Calculated Properties
JChem
Acid pKa
10.521745
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2197711
LogD (pH = 7.4)
2.2194884
Log P
2.2197762
Molar Refractivity
62.0938
Polarizability
25.725338
Polar Surface Area
50.8
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