Molecule

ID:121850

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂O₃
Molecular Mass
252.65376
Exact Mass
252.03016984
Charge
0
InChI
InChI=1S/C11H9ClN2O3/c1-17-11(16)6-2-3-7-8(4-6)13-9(5-12)14-10(7)15/h2-4H,5H2,1H3,(H,13,14,15)
InChIKey
AKOLVCTUEUWOIR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(c1)nc([nH]c2=O)CCl
Isomeric Smiles
c1(=O)c2c(nc([nH]1)CCl)cc(C(=O)OC)cc2
Calculated Properties
JChem
Acid pKa
9.533901
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3142054
LogD (pH = 7.4)
1.3114493
Log P
1.3142613
Molar Refractivity
64.1684
Polarizability
23.190002
Polar Surface Area
67.76
Rotatable Bonds
3
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