Molecule

ID:53503

General Information
Structure
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Molecular Formula
C₁₇H₂₀Cl₂N₂S
Molecular Mass
355.3251
Exact Mass
354.07242501
Charge
0
InChI
InChI=1S/C17H19ClN2S.ClH/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H
InChIKey
FBSMERQALIEGJT-UHFFFAOYSA-N
Canonic Smiles
CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C.Cl
Isomeric Smiles
N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN(C)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2476761
LogD (pH = 7.4)
2.739641
Log P
4.5350003
Molar Refractivity
93.7563
Polarizability
35.9708
Polar Surface Area
6.48
Rotatable Bonds
4
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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