Molecule

ID:3709

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃FN₂O₁₄
Molecular Mass
510.3786232
Exact Mass
510.11333165
Charge
0
InChI
InChI=1S/C18H23FN2O14/c19-11-13(25)16(35-18-15(27)14(26)12(24)9(4-22)33-18)10(5-23)34-17(11)32-8-2-1-6(20(28)29)3-7(8)21(30)31/h1-3,9-18,22-27H,4-5H2/t9-,10-,11+,12-,13+,14+,15-,16+,17+,18-/m0/s1
InChIKey
WFVCNOHOODVBQK-XXGQGYBTSA-N
Canonic Smiles
OC[C@@H]1O[C@@H](Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)F
Isomeric Smiles
OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](F)[C@@H](O[C@H]2CO)Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[C@@H](O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.080442
H Acceptors
14
H Donor
6
LogD (pH = 5.5)
-1.5981632
LogD (pH = 7.4)
-1.5981722
Log P
-1.5981631
Molar Refractivity
105.5539
Polarizability
41.74042
Polar Surface Area
249.94
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.82
LOG S
-1.97
Solubility (Water)
5.50e+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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