Molecule

ID:81029

General Information
Structure
Molecular Formula
C₁₃H₁₅ClN₂O₄
Molecular Mass
298.7222
Exact Mass
298.07203465
Charge
0
InChI
InChI=1S/C13H15ClN2O4/c14-8-12(17)15-9-1-2-11(10(7-9)13(18)19)16-3-5-20-6-4-16/h1-2,7H,3-6,8H2,(H,15,17)(H,18,19)
InChIKey
AOHIUAYGGGQBKA-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(c(c1)C(=O)O)N1CCOCC1
Isomeric Smiles
N1(c2ccc(cc2C(=O)O)NC(=O)CCl)CCOCC1
Calculated Properties
JChem
Acid pKa
4.349151
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.11672177
LogD (pH = 7.4)
-1.6312574
Log P
1.2954262
Molar Refractivity
76.4335
Polarizability
27.966871
Polar Surface Area
78.87
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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