Molecule
ID:124185
General Information
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c16-11-6-10(13(17)18)12(15(11)9-3-4-9)8-2-1-5-14-7-8/h1-2,5,7,9-10,12H,3-4,6H2,(H,17,18)
InChIKey
AIULLCUFHFFGCU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC(=O)N(C1c1cccnc1)C1CC1
Isomeric Smiles
C1(C(N(C(=O)C1)C1CC1)c1cnccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8281386
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4657222
LogD (pH = 7.4)
-3.0710502
Log P
-0.8343074
Molar Refractivity
62.5776
Polarizability
24.472916
Polar Surface Area
70.5
Rotatable Bonds
3
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
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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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