Molecule

ID:3184

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₉V
Molecular Mass
343.14108
Exact Mass
342.99823947
Charge
0
InChI
InChI=1S/C9H10N2O6.2H2O.O.V/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;;;;/h1-2,4,6-8,12H,3H2,(H,10,13,16);2*1H2;;/q-2;;;;+4/p-2/t4-,6+,7-,8+;;;;/m0..../s1
InChIKey
JSPAHXDHRUTBDP-VKTKOMAXSA-L
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]2[C@@H]1O[V](=O)(O2)(O)O)n1ccc(=O)[nH]c1=O
Isomeric Smiles
OC[C@@H]1O[C@H]([C@H]2O[V](=O)(O)(O)O[C@H]12)n1ccc(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
9.697152
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-2.1005273
LogD (pH = 7.4)
-2.1026697
Log P
-2.1005
Molar Refractivity
56.7089
Polarizability
25.812326
Polar Surface Area
154.86
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.01
LOG S
-1.4
Solubility (Water)
1.37e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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