Molecule

ID:1958

General Information
Structure
MolImage
Molecular Formula
C₄H₇NO
Molecular Mass
85.10448
Exact Mass
85.05276385
Charge
0
InChI
InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3
InChIKey
MWFMGBPGAXYFAR-UHFFFAOYSA-N
Canonic Smiles
N#CC(O)(C)C
Isomeric Smiles
CC(C)(O)C#N
Calculated Properties
JChem
LogD (pH = 7.4)
0.02
LogD (pH = 5.5)
0.02
Log P
0.02
Rotatable Bonds
0
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
12.76
Polar Surface Area
44.02
Polarizability
8.80
Molar Refractivity
22.53
LOG S
0.03
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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