Molecule

ID:31409

General Information
Structure
Molecular Formula
C₁₁H₁₄N₄O₂
Molecular Mass
234.25446
Exact Mass
234.11167571
Charge
0
InChI
InChI=1S/C11H14N4O2/c1-6-9(4-5-10(16)17)7(2)15-11(12-6)13-8(3)14-15/h4-5H2,1-3H3,(H,16,17)
InChIKey
MKEJYGMTOSXNLM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)nc2n(c1C)nc(n2)C
Isomeric Smiles
c12n(c(c(c(n2)C)CCC(=O)O)C)nc(n1)C
Calculated Properties
JChem
Acid pKa
3.9116588
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.26753542
LogD (pH = 7.4)
-1.9079261
Log P
1.3281165
Molar Refractivity
73.8791
Polarizability
22.912172
Polar Surface Area
80.38
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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