Molecule
ID:36126
General Information
Molecular Formula
C₂₂H₁₈N₄O₂S
Molecular Mass
402.46892
Exact Mass
402.11504684
Charge
0
InChI
InChI=1S/C22H18N4O2S/c23-15-6-12-19(13-7-15)29-20-14-21(27)26(22(20)28)18-10-8-17(9-11-18)25-24-16-4-2-1-3-5-16/h1-13,20H,14,23H2/b25-24+
InChIKey
GAFJJSYOYXYHJG-OCOZRVBESA-N
Canonic Smiles
Nc1ccc(cc1)SC1CC(=O)N(C1=O)c1ccc(cc1)/N=N/c1ccccc1
Isomeric Smiles
N1(C(=O)CC(C1=O)Sc1ccc(N)cc1)c1ccc(/N=N/c2ccccc2)cc1
Calculated Properties
JChem
Acid pKa
11.000335
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.5394983
LogD (pH = 7.4)
4.5583224
Log P
4.558678
Molar Refractivity
118.0165
Polarizability
43.239002
Polar Surface Area
88.12
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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