Molecule

ID:84311

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₂O₂
Molecular Mass
238.67024
Exact Mass
238.05090528
Charge
0
InChI
InChI=1S/C11H11ClN2O2/c1-11(2,3)6-4-5-7(8(12)13-6)10(16)14-9(5)15/h4H,1-3H3,(H,14,15,16)
InChIKey
PAHXJPWNCYMWLH-UHFFFAOYSA-N
Canonic Smiles
O=C1NC(=O)c2c1cc(nc2Cl)C(C)(C)C
Isomeric Smiles
N1C(=O)c2c(cc(nc2Cl)C(C)(C)C)C1=O
Calculated Properties
JChem
Acid pKa
7.6088085
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2274358
LogD (pH = 7.4)
2.024761
Log P
2.230879
Molar Refractivity
61.3179
Polarizability
22.562792
Polar Surface Area
59.06
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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