Molecule

ID:112892

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O
Molecular Mass
139.15516
Exact Mass
139.07456192
Charge
0
InChI
InChI=1S/C6H9N3O/c1-9(2)4-5-3-7-8-6(5)10/h3-4H,1-2H3,(H,8,10)
InChIKey
DKNARJWAYOXLPT-UHFFFAOYSA-N
Canonic Smiles
CN(C=C1C=NNC1=O)C
Isomeric Smiles
C1(=CN(C)C)C(=O)NN=C1
Calculated Properties
JChem
Acid pKa
11.747333
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.41557
LogD (pH = 7.4)
-0.8204336
Log P
-0.80383307
Molar Refractivity
38.4241
Polarizability
13.914051
Polar Surface Area
44.7
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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