Molecule

ID:18938

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O₂
Molecular Mass
232.23858
Exact Mass
232.09602564
Charge
0
InChI
InChI=1S/C11H12N4O2/c1-8-2-4-9(5-3-8)11-12-13-14-15(11)7-6-10(16)17/h2-5H,6-7H2,1H3,(H,16,17)
InChIKey
FBSJCALFFZDCAU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1nnnc1c1ccc(cc1)C
Isomeric Smiles
c1(n(nnn1)CCC(=O)O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
4.0604935
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.15439996
LogD (pH = 7.4)
-1.5174538
Log P
1.6058993
Molar Refractivity
84.4614
Polarizability
23.488962
Polar Surface Area
80.9
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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