Molecule

ID:78169

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₂O
Molecular Mass
182.60698
Exact Mass
182.02469053
Charge
0
InChI
InChI=1S/C8H7ClN2O/c1-12-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3,(H,10,11)
InChIKey
FMDGYQOERIOABX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc([nH]2)Cl
Isomeric Smiles
[nH]1c2ccc(cc2nc1Cl)OC
Calculated Properties
JChem
Acid pKa
9.757052
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0083997
LogD (pH = 7.4)
2.014082
Log P
2.015847
Molar Refractivity
46.4576
Polarizability
19.107819
Polar Surface Area
37.91
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