Molecule

ID:44800

General Information
Structure
Molecular Formula
C₄H₉NO₃
Molecular Mass
119.11916
Exact Mass
119.05824315
Charge
0
InChI
InChI=1S/C4H9NO3/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
InChIKey
KNTFCRCCPLEUQZ-UHFFFAOYSA-N
Canonic Smiles
COCC(C(=O)O)N
Isomeric Smiles
C(=O)(C(N)COC)O
Calculated Properties
JChem
Acid pKa
2.2052925
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.2437303
LogD (pH = 7.4)
-3.258556
Log P
-3.244027
Molar Refractivity
26.7922
Polarizability
10.934595
Polar Surface Area
72.55
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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