Molecule

ID:3111

General Information
Structure
MolImage
Molecular Formula
C₄H₈NO₂-
Molecular Mass
102.11182
Exact Mass
102.0555035
Charge
-1
InChI
InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m1/s1
InChIKey
QCHPKSFMDHPSNR-GSVOUGTGSA-M
Canonic Smiles
[O-]C(=O)[C@@H](CN)C
Isomeric Smiles
C[C@H](CN)C(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-2.63
LogD (pH = 5.5)
-2.65
Log P
-2.63
Rotatable Bonds
2
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.17
Polar Surface Area
66.15
Polarizability
10.02
Molar Refractivity
36.11
LOG S
0.37
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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