Molecule

ID:103172

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃NO₇
Molecular Mass
211.16992
Exact Mass
211.06920176
Charge
0
InChI
InChI=1S/C6H13NO7/c8-2-4(10)6(12)5(11)3(9)1-7(13)14/h3-6,8-12H,1-2H2
InChIKey
HOFCJTOUEGMYBT-UHFFFAOYSA-N
Canonic Smiles
OCC(C(C(C(C[N+](=O)[O-])O)O)O)O
Isomeric Smiles
OCC(O)C(O)C(O)C(O)C[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
5.1538157
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-3.6985416
LogD (pH = 7.4)
-5.3605194
Log P
-3.1919072
Molar Refractivity
42.7299
Polarizability
17.21664
Polar Surface Area
146.97
Rotatable Bonds
6
Lipinski's Rule of Five
true
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