Molecule

ID:81251

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₂
Molecular Mass
181.19184
Exact Mass
181.08512661
Charge
0
InChI
InChI=1S/C8H11N3O2/c1-3-13-7(12)6-4-10-8(9)11-5(6)2/h4H,3H2,1-2H3,(H2,9,10,11)
InChIKey
YBFVMJRSZCVJJP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(nc1C)N
Isomeric Smiles
n1c(c(cnc1N)C(=O)OCC)C
Calculated Properties
JChem
Acid pKa
15.5552435
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.39025378
LogD (pH = 7.4)
0.39123803
Log P
0.3912506
Molar Refractivity
48.7341
Polarizability
17.763475
Polar Surface Area
78.1
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
No Data Available
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Molecule Details
References
Bioactivity
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