Molecule

ID:27078

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClN₂O₂
Molecular Mass
254.7127
Exact Mass
254.08220541
Charge
0
InChI
InChI=1S/C12H15ClN2O2/c1-8(2)14-12(17)9-3-5-10(6-4-9)15-11(16)7-13/h3-6,8H,7H2,1-2H3,(H,14,17)(H,15,16)
InChIKey
DJRIJPRDWHELQD-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(cc1)C(=O)NC(C)C
Isomeric Smiles
C(=O)(NC(C)C)c1ccc(NC(=O)CCl)cc1
Calculated Properties
JChem
Acid pKa
12.962042
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.595999
LogD (pH = 7.4)
1.5959982
Log P
1.5959994
Molar Refractivity
68.8167
Polarizability
25.426428
Polar Surface Area
58.2
Rotatable Bonds
4
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