Molecule

ID:71082

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O
Molecular Mass
165.19244
Exact Mass
165.09021199
Charge
0
InChI
InChI=1S/C8H11N3O/c9-8(12)7-5-3-1-2-4-6(5)10-11-7/h1-4H2,(H2,9,12)(H,10,11)
InChIKey
YAEKCJDZRSHZSN-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1n[nH]c2c1CCCC2
Isomeric Smiles
c1(n[nH]c2c1CCCC2)C(=O)N
Calculated Properties
JChem
Acid pKa
13.365647
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.7302638
LogD (pH = 7.4)
0.73026806
Log P
0.7302683
Molar Refractivity
45.9655
Polarizability
16.497248
Polar Surface Area
71.77
Rotatable Bonds
1
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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