Molecule

ID:16574

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)11-7-10(13(16)17)5-6-12(11)15/h3-7,15H,1-2H3,(H,16,17)
InChIKey
VGMWQYFVGDAXSK-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1n1c(C)ccc1C)C(=O)O
Isomeric Smiles
c1(n2c(ccc2C)C)cc(ccc1O)C(=O)O
Calculated Properties
JChem
Acid pKa
4.2748256
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4397498
LogD (pH = 7.4)
-0.2943024
Log P
2.6879046
Molar Refractivity
75.3469
Polarizability
24.766953
Polar Surface Area
62.46
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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