Molecule

ID:1115

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂S
Molecular Mass
298.44568
Exact Mass
298.15036971
Charge
0
InChI
InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3
InChIKey
ZZHLYYDVIOPZBE-UHFFFAOYSA-N
Canonic Smiles
CN(CC(CN1c2ccccc2Sc2c1cccc2)C)C
Isomeric Smiles
S1c2c(N(CC(CN(C)C)C)c3c1cccc3)cccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0487792
LogD (pH = 7.4)
2.398943
Log P
4.4102793
Molar Refractivity
93.3679
Polarizability
36.0012
Polar Surface Area
6.48
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.82
LOG S
-4.55
Solubility (Water)
8.35e-03 g/l
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
No Data Available
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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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