Molecule

ID:3190

General Information
Structure
MolImage
Molecular Formula
C₅H₁₁NO₂
Molecular Mass
117.14634
Exact Mass
117.0789786
Charge
0
InChI
InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
InChIKey
SNDPXSYFESPGGJ-BYPYZUCNSA-N
Canonic Smiles
CCC[C@@H](C(=O)O)N
Isomeric Smiles
CCC[C@H](N)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.88
LogD (pH = 5.5)
-1.87
Log P
-1.87
Rotatable Bonds
3
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
2.71
Polar Surface Area
63.32
Polarizability
12.51
Molar Refractivity
29.62
LOG S
-0.68
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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