Molecule

ID:28610

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃O₃
Molecular Mass
271.27132
Exact Mass
271.09569129
Charge
0
InChI
InChI=1S/C14H13N3O3/c1-8-12(9-5-3-2-4-6-9)13-15-14(20)10(7-11(18)19)17(13)16-8/h2-6,10H,7H2,1H3,(H,15,20)(H,18,19)
InChIKey
XLUZUSNZEUXBTO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1C(=O)Nc2n1nc(c2c1ccccc1)C
Isomeric Smiles
c12n(nc(c2c2ccccc2)C)C(C(=O)N1)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.1186724
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.27017146
LogD (pH = 7.4)
-1.9580425
Log P
1.0307994
Molar Refractivity
82.7756
Polarizability
28.20199
Polar Surface Area
84.22
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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