Molecule
ID:81464
General Information
Molecular Formula
C₄H₇N₃O
Molecular Mass
113.11788
Exact Mass
113.05891186
Charge
0
InChI
InChI=1S/C4H7N3O/c1-7(6)4(8)2-3-5/h2,6H2,1H3
InChIKey
YJRJDSITBTYELB-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)CC#N)N
Isomeric Smiles
N#CCC(=O)N(N)C
Calculated Properties
JChem
Acid pKa
12.222763
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1542011
LogD (pH = 7.4)
-1.1529335
Log P
-1.1529106
Molar Refractivity
29.1701
Polarizability
10.641197
Polar Surface Area
70.12
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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