Molecule

ID:69898

General Information
Structure
Loading...
Molecular Formula
C₉H₁₂N₂O₄
Molecular Mass
212.20258
Exact Mass
212.07970687
Charge
0
InChI
InChI=1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2/t8-,9-/m0/s1
InChIKey
OCYJXSUPZMNXEN-IUCAKERBSA-N
Canonic Smiles
OC[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])O)N
Isomeric Smiles
[C@H]([C@H](CO)N)(O)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-1.04
LogD (pH = 5.5)
-2.72
Log P
-0.22
Rotatable Bonds
4
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
8.15
Polar Surface Area
109.62
Polarizability
20.36
Molar Refractivity
52.78
LOG S
-1.68
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...