Molecule

ID:33599

General Information
Structure
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c1-13(2,3)12-14-10(15-18-12)8-4-6-9(7-5-8)11(16)17/h4-7H,1-3H3,(H,16,17)
InChIKey
MBIYSPGKWLJPCI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)c1noc(n1)C(C)(C)C
Isomeric Smiles
n1c(noc1C(C)(C)C)c1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.7237134
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9277318
LogD (pH = 7.4)
0.3740346
Log P
3.7046278
Molar Refractivity
77.4845
Polarizability
25.345707
Polar Surface Area
76.22
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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