Molecule

ID:60704

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₄
Molecular Mass
233.22004
Exact Mass
233.06880784
Charge
0
InChI
InChI=1S/C12H11NO4/c1-7-3-4-8-9(5-7)17-10(12(15)13-8)6-11(14)16-2/h3-6H,1-2H3,(H,13,15)/b10-6+
InChIKey
YUAWXEZUJCVNFX-UXBLZVDNSA-N
Canonic Smiles
COC(=O)/C=c\1/oc2cc(C)ccc2[nH]c1=O
Isomeric Smiles
c\1(=C/C(=O)OC)/c(=O)[nH]c2c(o1)cc(cc2)C
Calculated Properties
JChem
Acid pKa
9.623107
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5979543
LogD (pH = 7.4)
1.5955243
Log P
1.5979854
Molar Refractivity
62.8639
Polarizability
23.012335
Polar Surface Area
64.63
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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