Molecule

ID:118907

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₄
Molecular Mass
245.23074
Exact Mass
245.06880784
Charge
0
InChI
InChI=1S/C13H11NO4/c1-18-11(15)7-4-8-14-12(16)9-5-2-3-6-10(9)13(14)17/h2-7H,8H2,1H3/b7-4+
InChIKey
LLDZOOUNGYCZSH-QPJJXVBHSA-N
Canonic Smiles
COC(=O)/C=C/CN1C(=O)c2c(C1=O)cccc2
Isomeric Smiles
N1(C(=O)c2c(C1=O)cccc2)C/C=C/C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4537147
LogD (pH = 7.4)
1.4537147
Log P
1.4537147
Molar Refractivity
65.4589
Polarizability
23.918524
Polar Surface Area
63.68
Rotatable Bonds
4
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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