Molecule

ID:17649

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₄O₂
Molecular Mass
234.25446
Exact Mass
234.11167571
Charge
0
InChI
InChI=1S/C11H14N4O2/c1-4-15-7(3)10(6(2)14-15)8-5-9(11(16)17)13-12-8/h5H,4H2,1-3H3,(H,12,13)(H,16,17)
InChIKey
MYUXPJBRMDDBIF-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(c(c1C)c1n[nH]c(c1)C(=O)O)C
Isomeric Smiles
c1(c2c(n(nc2C)CC)C)cc([nH]n1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.576239
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0032315
LogD (pH = 7.4)
-2.37566
Log P
0.64921093
Molar Refractivity
75.0365
Polarizability
24.377096
Polar Surface Area
83.8
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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