Molecule

ID:80087

General Information
Structure
MolImage
Molecular Formula
C₃₃H₃₇N₅O₈
Molecular Mass
631.67558
Exact Mass
631.26421317
Charge
0
InChI
InChI=1S/C33H37N5O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-46-33(39)28-19-24(36(40)41)17-26-30(23(21-34)22-35)27-18-25(37(42)43)20-29(38(44)45)32(27)31(26)28/h17-20H,2-16H2,1H3
InChIKey
MJAKWMFQSAURFY-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCCCCCCOC(=O)c1cc(cc2c1c1c(cc(cc1C2=C(C#N)C#N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])C(=O)OCCCCCCCCCCCCCCCC)[O-]
Calculated Properties
JChem
Acid pKa
19.805803
H Acceptors
9
H Donor
0
LogD (pH = 5.5)
9.761891
LogD (pH = 7.4)
9.761891
Log P
9.761891
Molar Refractivity
182.8087
Polarizability
65.10259
Polar Surface Area
211.34
Rotatable Bonds
20
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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