Molecule

ID:74578

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₆N₄O₄S
Molecular Mass
420.44114
Exact Mass
420.08922601
Charge
0
InChI
InChI=1S/C21H16N4O4S/c22-21(27)16-5-1-2-6-17(16)24-19(26)11-8-14-13-15(25(28)29)9-10-18(14)30-20-7-3-4-12-23-20/h1-13H,(H2,22,27)(H,24,26)
InChIKey
OTKMPGJEWIFMBN-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1C(=O)N)/C=C/c1cc(ccc1Sc1ccccn1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(cc1)Sc1ncccc1)/C=C/C(=O)Nc1c(cccc1)C(=O)N)[O-]
Calculated Properties
JChem
Acid pKa
12.876242
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
4.5758467
LogD (pH = 7.4)
4.576537
Log P
4.576547
Molar Refractivity
118.581
Polarizability
42.931282
Polar Surface Area
130.9
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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