Molecule

ID:65588

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClIN₂O₃
Molecular Mass
382.58205
Exact Mass
381.95811793
Charge
0
InChI
InChI=1S/C11H12ClIN2O3/c1-11(2,3)10(18)15-7-5(9(16)17)4-6(13)14-8(7)12/h4H,1-3H3,(H,15,18)(H,16,17)
InChIKey
SQTRSSAQBJDIFE-UHFFFAOYSA-N
Canonic Smiles
Ic1nc(Cl)c(c(c1)C(=O)O)NC(=O)C(C)(C)C
Isomeric Smiles
c1c(nc(c(c1C(=O)O)NC(=O)C(C)(C)C)Cl)I
Calculated Properties
JChem
Acid pKa
3.7687793
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1538024
LogD (pH = 7.4)
0.60968894
Log P
3.886157
Molar Refractivity
78.6594
Polarizability
29.658092
Polar Surface Area
79.29
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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