Molecule
ID:120738
General Information
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c1-7-4-5-10-12(8(7)2)14-9(3)15(13(10)18)6-11(16)17/h4-5H,6H2,1-3H3,(H,16,17)
InChIKey
BNMWTNMTRVDSPM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(C)nc2c(c1=O)ccc(c2C)C
Isomeric Smiles
n1(c(=O)c2c(nc1C)c(c(cc2)C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.6799192
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.42514923
LogD (pH = 7.4)
-1.8518184
Log P
1.1023734
Molar Refractivity
68.4536
Polarizability
24.59193
Polar Surface Area
69.97
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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