Molecule

ID:79700

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₆N₆O₇
Molecular Mass
546.53134
Exact Mass
546.1862972
Charge
0
InChI
InChI=1S/C27H26N6O7/c1-2-3-4-5-6-7-8-9-10-30-27(34)22-13-18(31(35)36)11-20-24(17(15-28)16-29)21-12-19(32(37)38)14-23(33(39)40)26(21)25(20)22/h11-14H,2-10H2,1H3,(H,30,34)
InChIKey
WMROAVPUQAYXRI-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCNC(=O)c1cc(cc2c1c1c(C2=C(C#N)C#N)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(cc2c1c1c(cc(cc1C(=O)NCCCCCCCCCC)[N+](=O)[O-])C2=C(C#N)C#N)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
14.034325
H Acceptors
9
H Donor
1
LogD (pH = 5.5)
6.165318
LogD (pH = 7.4)
6.1653185
Log P
6.1653185
Molar Refractivity
157.1525
Polarizability
54.347157
Polar Surface Area
214.14
Rotatable Bonds
13
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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