Molecule

ID:42444

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₄O₂
Molecular Mass
194.1906
Exact Mass
194.08037558
Charge
0
InChI
InChI=1S/C8H10N4O2/c1-5-6(2-3-13)7(14)12-8(11-5)9-4-10-12/h4,13H,2-3H2,1H3,(H,9,10,11)
InChIKey
NJFOBDHVHGTQKS-UHFFFAOYSA-N
Canonic Smiles
OCCc1c(C)[nH]c2n(c1=O)ncn2
Isomeric Smiles
n12c([nH]c(c(c1=O)CCO)C)ncn2
Calculated Properties
JChem
Acid pKa
10.438341
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.38048562
LogD (pH = 7.4)
-0.38085845
Log P
-0.38048086
Molar Refractivity
52.9269
Polarizability
18.244154
Polar Surface Area
80.04
Rotatable Bonds
2
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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