Molecule

ID:118574

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₄
Molecular Mass
233.22004
Exact Mass
233.06880784
Charge
0
InChI
InChI=1S/C12H11NO4/c1-7(12(15)16)17-10-4-2-3-9-8(10)5-6-13-11(9)14/h2-7H,1H3,(H,13,14)(H,15,16)
InChIKey
FMVZCHNNXNZHBS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1cccc2c1cc[nH]c2=O)C
Isomeric Smiles
c12c(c(=O)[nH]cc2)cccc1OC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.3168273
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.9535684
LogD (pH = 7.4)
-2.2091782
Log P
1.2133061
Molar Refractivity
60.4775
Polarizability
22.718897
Polar Surface Area
75.63
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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