Molecule

ID:57

General Information
Structure
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Molecular Formula
C₅H₉NO₂
Molecular Mass
115.13046
Exact Mass
115.06332853
Charge
0
InChI
InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
InChIKey
ONIBWKKTOPOVIA-BYPYZUCNSA-N
Canonic Smiles
OC(=O)[C@@H]1CCCN1
Isomeric Smiles
OC(=O)[C@H]1NCCC1
Calculated Properties
JChem
LogD (pH = 7.4)
-2.57
LogD (pH = 5.5)
-2.57
Log P
-2.57
Rotatable Bonds
1
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
1.94
Polar Surface Area
49.33
Polarizability
11.51
Molar Refractivity
28.06
LOG S
0.20
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
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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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