Molecule

ID:3068

General Information
Structure
MolImage
Molecular Formula
C₅H₉NO₄
Molecular Mass
147.12926
Exact Mass
147.05315777
Charge
0
InChI
InChI=1S/C5H9NO4/c1-3(2)6(10)4(7)5(8)9/h3,10H,1-2H3,(H,8,9)
InChIKey
QVIOSGUKMDGWNN-UHFFFAOYSA-N
Canonic Smiles
CC(N(C(=O)C(=O)O)O)C
Isomeric Smiles
CC(C)N(O)C(=O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.785124
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.7307887
LogD (pH = 7.4)
-3.586968
Log P
-0.076816864
Molar Refractivity
32.0895
Polarizability
12.505613
Polar Surface Area
77.84
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.02
LOG S
-0.8
Solubility (Water)
2.35e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation