Molecule

ID:2894

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₇
Molecular Mass
271.22342
Exact Mass
271.06920176
Charge
0
InChI
InChI=1S/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9-,10+,11+/m0/s1
InChIKey
DUYYBTBDYZXISX-UKKRHICBSA-N
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)Oc1ccc([N+](=O)[O-])cc1
Calculated Properties
JChem
Acid pKa
12.264793
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-0.028068542
LogD (pH = 7.4)
-0.028074391
Log P
-0.028068468
Molar Refractivity
61.5455
Polarizability
24.139442
Polar Surface Area
124.97
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.09
LOG S
-1.24
Solubility (Water)
1.58e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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