Molecule
ID:84590
General Information
Molecular Formula
C₂₁H₂₄BrNO₂S
Molecular Mass
434.38976
Exact Mass
433.07111201
Charge
0
InChI
InChI=1S/C21H24BrNO2S/c1-24-17-9-8-16(11-18(17)25-2)26-19-10-15-13-23(21(19)20(15)22)12-14-6-4-3-5-7-14/h3-9,11,15,19-21H,10,12-13H2,1-2H3
InChIKey
IONBJZXZEQWLEE-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)SC1CC2C(C1N(C2)Cc1ccccc1)Br
Isomeric Smiles
N1(C2C(Sc3cc(c(cc3)OC)OC)CC(C1)C2Br)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3262606
LogD (pH = 7.4)
4.07084
Log P
4.66724
Molar Refractivity
111.469
Polarizability
43.549473
Polar Surface Area
21.7
Rotatable Bonds
6
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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