Molecule

ID:14932

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₅
Molecular Mass
276.24478
Exact Mass
276.07462149
Charge
0
InChI
InChI=1S/C13H12N2O5/c1-6-4-8(14-20-6)15-5-13-3-2-7(19-13)9(12(17)18)10(13)11(15)16/h2-4,7,9-10H,5H2,1H3,(H,17,18)
InChIKey
RCRBLLBFYVWIES-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(no1)N1CC23C(C1=O)C(C(O2)C=C3)C(=O)O
Isomeric Smiles
C123C(C(C(O2)C=C3)C(=O)O)C(=O)N(C1)c1noc(c1)C
Calculated Properties
JChem
Acid pKa
3.9444482
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.590846
LogD (pH = 7.4)
-3.218017
Log P
-0.027948292
Molar Refractivity
66.6343
Polarizability
24.842146
Polar Surface Area
92.87
Rotatable Bonds
2
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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