Molecule

ID:85474

General Information
Structure
Molecular Formula
C₄H₇NO
Molecular Mass
85.10448
Exact Mass
85.05276385
Charge
0
InChI
InChI=1S/C4H7NO/c1-4(6)2-3-5/h4,6H,2H2,1H3
InChIKey
BYJAJQGCMSBKPB-UHFFFAOYSA-N
Canonic Smiles
CC(CC#N)O
Isomeric Smiles
N#CCC(C)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.33
LogD (pH = 5.5)
-0.33
Log P
-0.33
Rotatable Bonds
1
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
14.97
Polar Surface Area
44.02
Polarizability
8.88
Molar Refractivity
22.44
LOG S
0.31
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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