Molecule

ID:34430

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₂O₄
Molecular Mass
296.70632
Exact Mass
296.05638459
Charge
0
InChI
InChI=1S/C13H12N2O4.ClH/c1-18-12(16)9-10(13(17)19-2)15-11(14-9)8-6-4-3-5-7-8;/h3-7H,1-2H3,(H,14,15);1H
InChIKey
ADBQRNWANDBOGF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]c(nc1C(=O)OC)c1ccccc1.Cl
Isomeric Smiles
n1c([nH]c(c1C(=O)OC)C(=O)OC)c1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
4.745582
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3967986
LogD (pH = 7.4)
1.0874256
Log P
1.9923514
Molar Refractivity
77.6705
Polarizability
26.302128
Polar Surface Area
81.28
Rotatable Bonds
5
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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