Molecule
ID:84792
General Information
Molecular Formula
C₂₆H₂₂N₄O₄S
Molecular Mass
486.54228
Exact Mass
486.1361762
Charge
0
InChI
InChI=1S/C26H22N4O4S/c1-17-10-12-23(21-9-5-8-20(17)21)34-16-25-27-28-26(29(25)19-6-3-2-4-7-19)35-24-13-11-18(15-31)14-22(24)30(32)33/h2-4,6-7,10-15H,5,8-9,16H2,1H3
InChIKey
UGPGTABDHHVFGC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)[N+](=O)[O-])Sc1nnc(n1c1ccccc1)COc1ccc(c2c1CCC2)C
Isomeric Smiles
n1(c2ccccc2)c(nnc1COc1ccc(c2c1CCC2)C)Sc1ccc(cc1[N+](=O)[O-])C=O
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
6.0680947
LogD (pH = 7.4)
6.0681
Log P
6.0681
Molar Refractivity
148.6139
Polarizability
51.459763
Polar Surface Area
102.83
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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