Molecule

ID:80042

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₂N₆O₇
Molecular Mass
518.47818
Exact Mass
518.15499707
Charge
0
InChI
InChI=1S/C25H22N6O7/c1-3-5-7-28(8-6-4-2)25(32)20-11-16(29(33)34)9-18-22(15(13-26)14-27)19-10-17(30(35)36)12-21(31(37)38)24(19)23(18)20/h9-12H,3-8H2,1-2H3
InChIKey
OVVIVMVMRAHGDK-UHFFFAOYSA-N
Canonic Smiles
CCCCN(C(=O)c1cc(cc2c1c1c(C2=C(C#N)C#N)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CCCC
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])C(=O)N(CCCC)CCCC)[O-]
Calculated Properties
JChem
Acid pKa
19.834116
H Acceptors
9
H Donor
0
LogD (pH = 5.5)
5.045479
LogD (pH = 7.4)
5.0454817
Log P
5.0454817
Molar Refractivity
148.3168
Polarizability
50.68659
Polar Surface Area
205.35
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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