Molecule

ID:35908

General Information
Structure
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Molecular Formula
C₄H₇NO
Molecular Mass
85.10448
Exact Mass
85.05276385
Charge
0
InChI
InChI=1S/C4H7NO/c1-2-3-5-4-6/h2-3H2,1H3
InChIKey
OQURWGJAWSLGQG-UHFFFAOYSA-N
Canonic Smiles
CCCN=C=O
Isomeric Smiles
C(=NCCC)=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.8367108
LogD (pH = 7.4)
0.8367108
Log P
0.8367108
Molar Refractivity
22.6108
Polarizability
8.610643
Polar Surface Area
29.43
Rotatable Bonds
2
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
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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