Molecule

ID:1965

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₈
Molecular Mass
301.2494
Exact Mass
301.07976645
Charge
0
InChI
InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-2-6(4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m0/s1
InChIKey
VCCMGHVCRFMITI-SVNGYHJRSA-N
Canonic Smiles
OC[C@@H]1O[C@H](Oc2cccc(c2)[N+](=O)[O-])[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
OC[C@@H]1O[C@H](Oc2cccc(c2)[N+](=O)[O-])[C@@H](O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.20014
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-0.6584035
LogD (pH = 7.4)
-0.6584103
Log P
-0.6584034
Molar Refractivity
67.508
Polarizability
26.651863
Polar Surface Area
145.2
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.67
LOG S
-1.25
Solubility (Water)
1.69e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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