Molecule

ID:58706

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₂O₇
Molecular Mass
360.31814
Exact Mass
360.09575086
Charge
0
InChI
InChI=1S/C17H16N2O7/c20-10-15(18-17(22)25-11-12-4-2-1-3-5-12)16(21)26-14-8-6-13(7-9-14)19(23)24/h1-9,15,20H,10-11H2,(H,18,22)/t15-/m0/s1
InChIKey
WSSWIPRIDMKWQY-HNNXBMFYSA-N
Canonic Smiles
OC[C@@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)OCc1ccccc1
Isomeric Smiles
[C@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])(NC(=O)OCc1ccccc1)CO
Calculated Properties
JChem
Acid pKa
12.295323
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.280826
LogD (pH = 7.4)
2.2808213
Log P
2.2808263
Molar Refractivity
89.5924
Polarizability
34.379803
Polar Surface Area
130.68
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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