Molecule

ID:1607

General Information
Structure
Molecular Formula
C₅H₉NO₄
Molecular Mass
147.12926
Exact Mass
147.05315777
Charge
0
InChI
InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
InChIKey
VZXPDPZARILFQX-BYPYZUCNSA-N
Canonic Smiles
CC(=O)OC[C@@H](C(=O)O)N
Isomeric Smiles
CC(=O)OC[C@H](N)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.47
LogD (pH = 5.5)
-3.45
Log P
-3.45
Rotatable Bonds
4
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
1.86
Polar Surface Area
89.62
Polarizability
13.65
Molar Refractivity
31.19
LOG S
0.04
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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