Molecule

ID:18890

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₃
Molecular Mass
195.21512
Exact Mass
195.08954328
Charge
0
InChI
InChI=1S/C10H13NO3/c1-10(2,3)7-5-4-6(9(13)14)8(12)11-7/h4-5H,1-3H3,(H,11,12)(H,13,14)
InChIKey
XXHBAJHDIJJBLF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc([nH]c1=O)C(C)(C)C
Isomeric Smiles
c1(c(=O)[nH]c(cc1)C(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.275314
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.17601134
LogD (pH = 7.4)
-1.9091908
Log P
1.0716738
Molar Refractivity
53.3324
Polarizability
19.693323
Polar Surface Area
66.4
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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