Molecule

ID:92152

General Information
Structure
Molecular Formula
C₁₃H₁₆N₄O₇
Molecular Mass
340.28874
Exact Mass
340.10189887
Charge
0
InChI
InChI=1S/C13H16N4O7/c14-17-16-5-1-2-6(7(18)3-5)12(22)15-4-8-9(19)10(20)11(21)13(23)24-8/h1-3,8-11,13,18-21,23H,4H2,(H,15,22)/t8-,9-,10+,11-,13?/m1/s1
InChIKey
AMENESIYYZEZKA-TWEVDUBQSA-N
Canonic Smiles
[N-]=[N+]=Nc1ccc(c(c1)O)C(=O)NC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
OC1O[C@H](CNC(=O)c2c(O)cc(cc2)N=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
4.4474463
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-0.7068864
LogD (pH = 7.4)
-0.9072162
Log P
-0.5995957
Molar Refractivity
79.9637
Polarizability
29.84736
Polar Surface Area
168.91
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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