Molecule

ID:104690

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₁N₃O₃S
Molecular Mass
443.51754
Exact Mass
443.13036255
Charge
0
InChI
InChI=1S/C25H21N3O3S/c1-27(2)16-6-9-19-22(12-16)31-23-13-17(28(3)4)7-10-20(23)24(19)21-11-15(26-14-32)5-8-18(21)25(29)30/h5-13H,1-4H3
InChIKey
OBYNJKLOYWCXEP-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(c(c1)c1c2ccc(=[N+](C)C)cc2oc2c1ccc(c2)N(C)C)C(=O)[O-]
Isomeric Smiles
CN(C)c1cc2c(cc1)c(c1ccc(=[N+](C)C)cc1o2)c1c(ccc(c1)N=C=S)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.7768757
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.9295198
LogD (pH = 7.4)
1.9367417
Log P
0.9602121
Molar Refractivity
166.8257
Polarizability
48.824295
Polar Surface Area
67.97
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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