Molecule

ID:12941

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c1-2-15-13(18)10-6-4-3-5-9(10)11(14-15)7-8-12(16)17/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKey
YPXWARXRBMZEJU-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(CCC(=O)O)c2c(c1=O)cccc2
Isomeric Smiles
c1cc2c(cc1)c(nn(c2=O)CC)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9807212
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.2879568
LogD (pH = 7.4)
-1.9298344
Log P
1.2403809
Molar Refractivity
66.5349
Polarizability
24.745361
Polar Surface Area
69.97
Rotatable Bonds
4
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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