Molecule

ID:1391

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₂N₂OS
Molecular Mass
326.45578
Exact Mass
326.14528433
Charge
0
InChI
InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3
InChIKey
NOSIYYJFMPDDSA-UHFFFAOYSA-N
Canonic Smiles
CN(CCCN1c2ccccc2Sc2c1cc(cc2)C(=O)C)C
Isomeric Smiles
S1c2c(N(CCCN(C)C)c3c1cccc3)cc(cc2)C(=O)C
Calculated Properties
JChem
LogD (pH = 7.4)
1.78
LogD (pH = 5.5)
0.24
Log P
3.49
Rotatable Bonds
5
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
9.11
Polar Surface Area
23.55
Polarizability
36.41
Molar Refractivity
99.35
LOG S
-4.44
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
No Data Available
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Molecule Details
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References
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Bioactivity
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