Molecule

ID:84589

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂BrNS
Molecular Mass
388.36438
Exact Mass
387.06563271
Charge
0
InChI
InChI=1S/C20H22BrNS/c1-14-7-9-17(10-8-14)23-18-11-16-13-22(20(18)19(16)21)12-15-5-3-2-4-6-15/h2-10,16,18-20H,11-13H2,1H3
InChIKey
ZZYZSNODVVFFFR-UHFFFAOYSA-N
Canonic Smiles
BrC1C2CN(C1C(C2)Sc1ccc(cc1)C)Cc1ccccc1
Isomeric Smiles
N1(C2C(Sc3ccc(cc3)C)CC(C1)C2Br)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9971116
LogD (pH = 7.4)
4.7645855
Log P
5.496004
Molar Refractivity
103.5838
Polarizability
40.242336
Polar Surface Area
3.24
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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