Molecule

ID:51623

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClN₂O₃
Molecular Mass
256.68552
Exact Mass
256.06146997
Charge
0
InChI
InChI=1S/C11H13ClN2O3/c1-11(2,3)17-10(16)14-9-7(6-15)8(12)4-5-13-9/h4-6H,1-3H3,(H,13,14,16)
InChIKey
QWVXQYZWGQFXPU-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(Cl)ccnc1NC(=O)OC(C)(C)C
Isomeric Smiles
c1cnc(c(c1Cl)C=O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.568517
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5774345
LogD (pH = 7.4)
2.577535
Log P
2.5775392
Molar Refractivity
65.8956
Polarizability
24.410978
Polar Surface Area
68.29
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
References
Bioactivity
Navigation