Molecule

ID:71063

General Information
Structure
Molecular Formula
C₈H₁₁N₃O
Molecular Mass
165.19244
Exact Mass
165.09021199
Charge
0
InChI
InChI=1S/C8H11N3O/c1-9-8(12)7-5-3-2-4-6(5)10-11-7/h2-4H2,1H3,(H,9,12)(H,10,11)
InChIKey
TYDCMCXSYOEORK-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1n[nH]c2c1CCC2
Isomeric Smiles
c1(n[nH]c2c1CCC2)C(=O)NC
Calculated Properties
JChem
Acid pKa
13.4218445
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.50937146
LogD (pH = 7.4)
0.5093753
Log P
0.5093757
Molar Refractivity
46.2612
Polarizability
16.497187
Polar Surface Area
57.78
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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