Molecule

ID:42738

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O
Molecular Mass
165.19244
Exact Mass
165.09021199
Charge
0
InChI
InChI=1S/C8H11N3O/c1-5-2-3-6(4-7(5)9)8(12)11-10/h2-4H,9-10H2,1H3,(H,11,12)
InChIKey
XISBRWPIGCIUOE-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(c(c1)N)C
Isomeric Smiles
C(=O)(c1cc(c(cc1)C)N)NN
Calculated Properties
JChem
Acid pKa
14.826125
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.20933694
LogD (pH = 7.4)
0.21187343
Log P
0.21190585
Molar Refractivity
49.3621
Polarizability
17.49428
Polar Surface Area
81.14
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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