Molecule

ID:135514

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO₅
Molecular Mass
179.10997935
Exact Mass
179.06149175
Charge
0
InChI
InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1/i2+1,4+1,5+1,6+1
InChIKey
OTCCIMWXFLJLIA-OCZMAYJFSA-N
Canonic Smiles
O[13C](=O)[13CH2][13C@@H]([13C](=O)O)NC(=O)C
Isomeric Smiles
CC(=O)N[13C@@H]([13CH2][13C](=O)O)[13C](=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-6.86
LogD (pH = 5.5)
-3.87
Log P
-1.40
Rotatable Bonds
4
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
3.41
Polar Surface Area
103.70
Polarizability
15.43
Molar Refractivity
35.98
LOG S
-0.08
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