Molecule

ID:53036

General Information
Structure
MolImage
Molecular Formula
C₅H₉NO₄
Molecular Mass
147.12926
Exact Mass
147.05315777
Charge
0
InChI
InChI=1S/C5H9NO4/c1-4(5(7)8)2-3-6(9)10/h4H,2-3H2,1H3,(H,7,8)/t4-/m1/s1
InChIKey
OUFURNSEVIXAGV-SCSAIBSYSA-N
Canonic Smiles
[O-][N+](=O)CC[C@H](C(=O)O)C
Isomeric Smiles
C(C[C@H](C(=O)O)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.7386653
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1956583
LogD (pH = 7.4)
-2.7535493
Log P
0.56617814
Molar Refractivity
32.7011
Polarizability
12.569761
Polar Surface Area
83.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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