Molecule

ID:114360

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClN₄O
Molecular Mass
260.67906
Exact Mass
260.04648861
Charge
0
InChI
InChI=1S/C12H9ClN4O/c1-18-9-5-3-2-4-8(9)12-15-14-11-7-6-10(13)16-17(11)12/h2-7H,1H3
InChIKey
GXUBQSBQEVKADQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1nnc2n1nc(Cl)cc2
Isomeric Smiles
n12c(nnc1ccc(n2)Cl)c1c(OC)cccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.3838243
LogD (pH = 7.4)
2.3838415
Log P
2.3838418
Molar Refractivity
91.4207
Polarizability
26.262505
Polar Surface Area
52.31
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