Molecule

ID:115631

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₄O₃
Molecular Mass
276.29114
Exact Mass
276.12224039
Charge
0
InChI
InChI=1S/C13H16N4O3/c1-3-5-10-9(12(19)20)7-14-17(10)13-15-8(4-2)6-11(18)16-13/h6-7H,3-5H2,1-2H3,(H,19,20)(H,15,16,18)
InChIKey
CZHPIYCWLHPHFL-UHFFFAOYSA-N
Canonic Smiles
CCCc1c(cnn1c1nc(CC)cc(=O)[nH]1)C(=O)O
Isomeric Smiles
c1(n2c(c(cn2)C(=O)O)CCC)[nH]c(=O)cc(n1)CC
Calculated Properties
JChem
Acid pKa
3.2392645
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.85945725
LogD (pH = 7.4)
-2.0492
Log P
1.3912615
Molar Refractivity
85.0651
Polarizability
27.01147
Polar Surface Area
96.58
Rotatable Bonds
5
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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