Molecule

ID:79987

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₅
Molecular Mass
213.18734
Exact Mass
213.06372246
Charge
0
InChI
InChI=1S/C9H11NO5/c11-5-8(12)9(13)6-1-3-7(4-2-6)10(14)15/h1-4,8-9,11-13H,5H2
InChIKey
IUZVZBIQZKBWCC-UHFFFAOYSA-N
Canonic Smiles
OCC(C(c1ccc(cc1)[N+](=O)[O-])O)O
Isomeric Smiles
OC(c1ccc(cc1)[N+](=O)[O-])C(O)CO
Calculated Properties
JChem
Acid pKa
12.9317465
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.114789665
LogD (pH = 7.4)
-0.114790924
Log P
-0.11478964
Molar Refractivity
51.1194
Polarizability
19.69637
Polar Surface Area
103.83
Rotatable Bonds
4
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