Molecule
ID:76591
General Information
Molecular Formula
C₃H₅N₃O
Molecular Mass
99.0913
Exact Mass
99.0432618
Charge
0
InChI
InChI=1S/C3H5N3O/c4-1-2(5)3(6)7/h2H,5H2,(H2,6,7)
InChIKey
JRWAUKYINYWSTA-UHFFFAOYSA-N
Canonic Smiles
NC(C(=O)N)C#N
Isomeric Smiles
N#CC(C(=O)N)N
Calculated Properties
JChem
Acid pKa
9.482826
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.9723754
LogD (pH = 7.4)
-1.8995175
Log P
-1.9021512
Molar Refractivity
22.785
Polarizability
8.917561
Polar Surface Area
92.9
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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