Molecule

ID:76530

General Information
Structure
Molecular Formula
C₄H₅NO₂
Molecular Mass
99.088
Exact Mass
99.03202841
Charge
0
InChI
InChI=1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3
InChIKey
ANGDWNBGPBMQHW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC#N
Isomeric Smiles
O=C(OC)CC#N
Calculated Properties
JChem
LogD (pH = 7.4)
-0.14
LogD (pH = 5.5)
-0.13
Log P
-0.13
Rotatable Bonds
2
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
8.98
Polar Surface Area
50.09
Polarizability
9.11
Molar Refractivity
22.74
LOG S
0.20
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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