Molecule

ID:60855

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₄O₃
Molecular Mass
298.29666
Exact Mass
298.10659033
Charge
0
InChI
InChI=1S/C15H14N4O3/c1-9-11(7-8-12(20)21)14(22)19-15(16-9)17-13(18-19)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,20,21)(H,16,17,18)
InChIKey
GPCIHVOAMPEJBY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)[nH]c2n(c1=O)nc(n2)c1ccccc1
Isomeric Smiles
n12c(nc(n1)c1ccccc1)[nH]c(c(c2=O)CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.8101394
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.1986955
LogD (pH = 7.4)
-0.39794472
Log P
2.8919218
Molar Refractivity
92.6757
Polarizability
30.183434
Polar Surface Area
97.11
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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