Molecule

ID:3544

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₉N₇O₈
Molecular Mass
473.39626
Exact Mass
473.1295106
Charge
0
InChI
InChI=1S/C19H19N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H2,20,22,23)/b2-1+/t11-,14-,15+,19+/m0/s1
InChIKey
UHHBFOLQOQSPLU-PINBASSTSA-N
Canonic Smiles
O[C@H]1[C@H](/C=C/CNC(=O)c2cc(cc(c2O)O)[N+](=O)[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](/C=C/CNC(=O)c2cc(cc(O)c2O)[N+](=O)[O-])[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
6.0843253
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
-0.2707287
LogD (pH = 7.4)
-1.3126717
Log P
-0.34730032
Molar Refractivity
116.5725
Polarizability
43.010513
Polar Surface Area
234.69
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.98
LOG S
-2.68
Solubility (Water)
9.97e-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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