Molecule

ID:83944

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁N₃O₇
Molecular Mass
427.40734
Exact Mass
427.13795003
Charge
0
InChI
InChI=1S/C21H21N3O7/c1-12-17(16(25)10-9-14-7-6-8-15(11-14)22(26)27)13(2)20(24(30)31)18(21(3,4)5)19(12)23(28)29/h6-11H,1-5H3
InChIKey
VJCYBERFEMQMFL-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C)/C=C/c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(c(c(c(c1C)C(=O)/C=C/c1cccc(c1)[N+](=O)[O-])C)[N+](=O)[O-])C(C)(C)C)[O-]
Calculated Properties
JChem
Acid pKa
16.25111
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
6.282177
LogD (pH = 7.4)
6.282177
Log P
6.282177
Molar Refractivity
117.5994
Polarizability
41.833164
Polar Surface Area
154.53
Rotatable Bonds
7
Lipinski's Rule of Five
false
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
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References
Bioactivity
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