Molecule

ID:85294

General Information
Structure
MolImage
Molecular Formula
C₄H₇NO
Molecular Mass
85.10448
Exact Mass
85.05276385
Charge
0
InChI
InChI=1S/C4H7NO/c1-2-3-5-4-6/h2,4H,1,3H2,(H,5,6)
InChIKey
SHIGCAOWAAOWIG-UHFFFAOYSA-N
Canonic Smiles
C=CCNC=O
Isomeric Smiles
O=CNCC=C
Calculated Properties
JChem
Acid pKa
16.395994
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.12406155
LogD (pH = 7.4)
-0.12406115
Log P
-0.124061145
Molar Refractivity
24.0348
Polarizability
9.068256
Polar Surface Area
29.1
Rotatable Bonds
2
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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