Molecule

ID:83965

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₅N₃O₃S
Molecular Mass
447.5493
Exact Mass
447.16166268
Charge
0
InChI
InChI=1S/C25H25N3O3S/c1-16(2)19-11-13-27(14-12-19)23(24(29)20-6-8-21(9-7-20)28(30)31)25(32)26-22-10-5-17(3)15-18(22)4/h5-16H,1-4H3,(H-,26,29,32)
InChIKey
YUGUWXRCOXBWJN-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C)N/C(=C(/C(=O)c1ccc(cc1)[N+](=O)[O-])\[n+]1ccc(cc1)C(C)C)/[S-]
Isomeric Smiles
[n+]1(ccc(cc1)C(C)C)/C(=C(\Nc1ccc(cc1C)C)/[S-])/C(=O)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
5.4084
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.103961
LogD (pH = 7.4)
1.3264961
Log P
2.4163332
Molar Refractivity
144.5849
Polarizability
49.57144
Polar Surface Area
78.8
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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