Molecule

ID:124406

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₆O₂
Molecular Mass
222.204
Exact Mass
222.08652359
Charge
0
InChI
InChI=1S/C8H10N6O2/c1-5-3-6(2)14(10-5)8-9-12-13(11-8)4-7(15)16/h3H,4H2,1-2H3,(H,15,16)
InChIKey
NFOBJXRLELCZRV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nnc(n1)n1nc(cc1C)C
Isomeric Smiles
c1(nn(nn1)CC(=O)O)n1nc(cc1C)C
Calculated Properties
JChem
Acid pKa
3.5569239
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.6168002
LogD (pH = 7.4)
-2.9615295
Log P
0.11704242
Molar Refractivity
67.3586
Polarizability
19.725939
Polar Surface Area
98.72
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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