Molecule

ID:19022

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₄
Molecular Mass
231.20416
Exact Mass
231.05315777
Charge
0
InChI
InChI=1S/C12H9NO4/c14-6-8-3-7-4-10-11(17-2-1-16-10)5-9(7)13-12(8)15/h3-6H,1-2H2,(H,13,15)
InChIKey
VWVPRWORPBEFSO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc2cc3OCCOc3cc2[nH]c1=O
Isomeric Smiles
c1(c(=O)[nH]c2c(c1)cc1c(c2)OCCO1)C=O
Calculated Properties
JChem
Acid pKa
13.040499
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5389017
LogD (pH = 7.4)
0.53890073
Log P
0.5389017
Molar Refractivity
61.3855
Polarizability
22.427433
Polar Surface Area
64.63
Rotatable Bonds
1
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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