Molecule

ID:2516

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₉
Molecular Mass
344.27414
Exact Mass
344.0855801
Charge
0
InChI
InChI=1S/C13H16N2O9/c14-12(20)5-1-6(15(21)22)3-7(2-5)23-13-11(19)10(18)9(17)8(4-16)24-13/h1-3,8-11,13,16-19H,4H2,(H2,14,20)/t8-,9-,10+,11-,13-/m1/s1
InChIKey
BYSXBFJVGIOFBO-BZNQNGANSA-N
Canonic Smiles
OC[C@H]1O[C@@H](Oc2cc(cc(c2)C(=O)N)[N+](=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
NC(=O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(c1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.137775
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-1.8077632
LogD (pH = 7.4)
-1.8077691
Log P
-1.8077631
Molar Refractivity
76.5864
Polarizability
29.611504
Polar Surface Area
188.29
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.31
LOG S
-1.62
Solubility (Water)
8.34e+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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