Molecule

ID:2384

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃FN₂O₉
Molecular Mass
348.2380232
Exact Mass
348.06050823
Charge
0
InChI
InChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9-,10-,11-,12-/m1/s1
InChIKey
UFSBFVZQJZMIOU-LZQZFOIKSA-N
Canonic Smiles
OC[C@H]1O[C@@H](Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[C@@H]([C@H]([C@@H]1O)O)F
Isomeric Smiles
[C@H]1(Oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2)[C@H](F)[C@@H](O)[C@H](O)[C@@H](CO)O1
Calculated Properties
JChem
Acid pKa
12.526709
H Acceptors
9
H Donor
3
LogD (pH = 5.5)
0.17267251
LogD (pH = 7.4)
0.1726693
Log P
0.17267255
Molar Refractivity
73.1406
Polarizability
27.92873
Polar Surface Area
170.79
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.38
LOG S
-2.37
Solubility (Water)
1.48e+00 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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