Molecule

ID:78755

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O
Molecular Mass
165.19244
Exact Mass
165.09021199
Charge
0
InChI
InChI=1S/C8H11N3O/c1-5-2-3-7(9)6(4-5)8(12)11-10/h2-4H,9-10H2,1H3,(H,11,12)
InChIKey
TYOORXFLYLJSOE-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C(=O)NN)c(cc1)N
Isomeric Smiles
Nc1ccc(cc1C(=O)NN)C
Calculated Properties
JChem
Acid pKa
14.905565
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.8593134
LogD (pH = 7.4)
0.86187315
Log P
0.8619059
Molar Refractivity
49.3621
Polarizability
17.494545
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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