Molecule

ID:3270

General Information
Structure
MolImage
Molecular Formula
C₅H₉NO₃
Molecular Mass
131.12986
Exact Mass
131.05824315
Charge
0
InChI
InChI=1S/C5H9NO3/c1-9-3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/b3-2+/t4-/m0/s1
InChIKey
HLOPMQJRUIOMJO-ZPYNKGFJSA-N
Canonic Smiles
CO/C=C/[C@@H](C(=O)O)N
Isomeric Smiles
CO/C=C/[C@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.1900158
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.9432366
LogD (pH = 7.4)
-2.9563568
Log P
-2.9434886
Molar Refractivity
31.6403
Polarizability
12.4979725
Polar Surface Area
72.55
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.54
LOG S
0.27
Solubility (Water)
2.42e+02 g/l
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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