Molecule

ID:87203

General Information
Structure
Molecular Formula
C₈H₁₁N₃O
Molecular Mass
165.19244
Exact Mass
165.09021199
Charge
0
InChI
InChI=1S/C8H9N3.H2O/c1-5-3-7-8(4-6(5)2)10-11-9-7;/h3-4H,1-2H3,(H,9,10,11);1H2
InChIKey
VVWPOQUENPOMAK-UHFFFAOYSA-N
Canonic Smiles
Cc1cc2[nH]nnc2cc1C.O
Isomeric Smiles
[nH]1c2cc(c(cc2nn1)C)C.O
Calculated Properties
JChem
Acid pKa
9.075503
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3279905
LogD (pH = 7.4)
2.319276
Log P
2.328125
Molar Refractivity
44.1405
Polarizability
17.310532
Polar Surface Area
41.57
Rotatable Bonds
0
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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