Molecule

ID:71110

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅N₃O₆
Molecular Mass
357.3175
Exact Mass
357.09608522
Charge
0
InChI
InChI=1S/C17H15N3O6/c1-24-13-6-9(7-14(25-2)16(13)26-3)18-15-11-8-10(20(22)23)4-5-12(11)19-17(15)21/h4-8H,1-3H3,(H,18,19,21)
InChIKey
DOJWHYZLQYXSFN-UHFFFAOYSA-N
Canonic Smiles
COc1cc(/N=C/2\C(=O)Nc3c2cc(cc3)[N+](=O)[O-])cc(c1OC)OC
Isomeric Smiles
N1C(=O)/C(=N\c2cc(c(c(c2)OC)OC)OC)/c2cc(ccc12)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
9.699244
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
2.5802464
LogD (pH = 7.4)
2.578206
Log P
2.5802724
Molar Refractivity
95.9349
Polarizability
34.28933
Polar Surface Area
114.97
Rotatable Bonds
5
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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