Molecule
ID:84785
General Information
Molecular Formula
C₂₇H₂₀N₄O₃S₂
Molecular Mass
512.6027
Exact Mass
512.09768252
Charge
0
InChI
InChI=1S/C27H20N4O3S2/c32-16-19-13-14-25(24(15-19)31(33)34)36-27-29-28-26(30(27)22-10-2-1-3-11-22)18-35-17-21-9-6-8-20-7-4-5-12-23(20)21/h1-16H,17-18H2
InChIKey
CUEZOSUKWBWOIY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)[N+](=O)[O-])Sc1nnc(n1c1ccccc1)CSCc1cccc2c1cccc2
Isomeric Smiles
n1(c2ccccc2)c(nnc1CSCc1cccc2ccccc12)Sc1ccc(cc1[N+](=O)[O-])C=O
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
6.4295883
LogD (pH = 7.4)
6.4296
Log P
6.4296
Molar Refractivity
158.3216
Polarizability
56.793545
Polar Surface Area
93.6
Rotatable Bonds
9
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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