Molecule

ID:83964

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₃N₃O₄S
Molecular Mass
449.52212
Exact Mass
449.14092723
Charge
0
InChI
InChI=1S/C24H23N3O4S/c1-16(2)17-12-14-26(15-13-17)22(23(28)18-4-8-20(9-5-18)27(29)30)24(32)25-19-6-10-21(31-3)11-7-19/h4-16H,1-3H3,(H-,25,28,32)
InChIKey
LAAJGOAFMAJSCR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)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(cc1)OC)/[S-])/C(=O)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
5.3188963
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.87576467
LogD (pH = 7.4)
0.13264263
Log P
1.231819
Molar Refractivity
140.9657
Polarizability
48.556717
Polar Surface Area
88.03
Rotatable Bonds
8
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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