Molecule

ID:124291

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃ClN₂O₃
Molecular Mass
244.67482
Exact Mass
244.06146997
Charge
0
InChI
InChI=1S/C10H12N2O3.ClH/c11-4-10(13)12-5-7-1-2-8-9(3-7)15-6-14-8;/h1-3H,4-6,11H2,(H,12,13);1H
InChIKey
GJWHYLMRHVHKAJ-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)NCc1ccc2c(c1)OCO2.Cl
Isomeric Smiles
c12c(OCO1)ccc(c2)CNC(=O)CN.Cl
Calculated Properties
JChem
Acid pKa
14.693066
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.8758278
LogD (pH = 7.4)
-1.1926233
Log P
-0.3830355
Molar Refractivity
53.1018
Polarizability
21.076334
Polar Surface Area
73.58
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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