Molecule

ID:61827

General Information
Structure
MolImage
Molecular Formula
C₄H₇N₃O
Molecular Mass
113.11788
Exact Mass
113.05891186
Charge
0
InChI
InChI=1S/C4H7N3O/c1-3-4(2-5)7-8-6-3/h2,5H2,1H3
InChIKey
YKTPXKSUWIQBML-UHFFFAOYSA-N
Canonic Smiles
Cc1nonc1CN
Isomeric Smiles
NCc1c(non1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.3106663
LogD (pH = 7.4)
-1.6294203
Log P
-1.0992984
Molar Refractivity
28.9713
Polarizability
10.633311
Polar Surface Area
64.94
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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