Molecule

ID:124813

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)11-6-5-10(13(16)17)7-12(11)15/h3-7,15H,1-2H3,(H,16,17)
InChIKey
FLKQBGZANIUZJR-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(ccc1n1c(C)ccc1C)C(=O)O
Isomeric Smiles
n1(c2c(cc(C(=O)O)cc2)O)c(ccc1C)C
Calculated Properties
JChem
Acid pKa
4.473724
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.75789684
LogD (pH = 7.4)
-1.0357841
Log P
1.8223
Molar Refractivity
75.3469
Polarizability
24.767612
Polar Surface Area
62.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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