Molecule

ID:85876

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O
Molecular Mass
175.18726
Exact Mass
175.07456192
Charge
0
InChI
InChI=1S/C9H9N3O/c10-12-9(13)7-3-1-2-6-4-5-11-8(6)7/h1-5,11H,10H2,(H,12,13)
InChIKey
NCFMBDUFIJHHAW-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cccc2c1[nH]cc2
Isomeric Smiles
[nH]1c2c(cccc2cc1)C(=O)NN
Calculated Properties
JChem
Acid pKa
13.731249
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
0.62534523
LogD (pH = 7.4)
0.6261618
Log P
0.6261724
Molar Refractivity
50.707
Polarizability
19.796824
Polar Surface Area
70.91
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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