Molecule

ID:12677

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₅O₃
Molecular Mass
313.3113
Exact Mass
313.11748937
Charge
0
InChI
InChI=1S/C15H15N5O3/c1-7-3-4-10-9(5-7)8(2)16-14(17-10)20-15-18-11(6-12(21)22)13(23)19-15/h3-5,11H,6H2,1-2H3,(H,21,22)(H2,16,17,18,19,20,23)
InChIKey
OHBOLJGIJSNQJX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1N=C(NC1=O)Nc1nc(C)c2c(n1)ccc(c2)C
Isomeric Smiles
c1cc2c(cc1C)c(nc(n2)NC1=NC(C(=O)N1)CC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.6080327
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-0.41232225
LogD (pH = 7.4)
-1.8450527
Log P
1.2994783
Molar Refractivity
82.4088
Polarizability
31.67066
Polar Surface Area
116.57
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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