Molecule

ID:76565

General Information
Structure
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c15-6-5-14-13(17)11-7-9-3-1-2-4-10(9)8-12(11)16/h1-4,7-8,15-16H,5-6H2,(H,14,17)
InChIKey
VYHNSPUVKZPCDZ-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1cc2ccccc2cc1O
Isomeric Smiles
O=C(c1c(cc2ccccc2c1)O)NCCO
Calculated Properties
JChem
Acid pKa
7.965017
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.6918966
LogD (pH = 7.4)
1.5896734
Log P
1.6933717
Molar Refractivity
64.7565
Polarizability
25.567656
Polar Surface Area
69.56
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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