Molecule

ID:4370

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂N₂S
Molecular Mass
286.43498
Exact Mass
286.15036971
Charge
0
InChI
InChI=1S/C17H22N2S/c1-18-11-9-16(10-12-18)19(14-17-8-5-13-20-17)15-6-3-2-4-7-15/h2-8,13,16H,9-12,14H2,1H3
InChIKey
KLOHYVOVXOUKQI-UHFFFAOYSA-N
Canonic Smiles
CN1CCC(CC1)N(c1ccccc1)Cc1cccs1
Isomeric Smiles
s1c(CN(C2CCN(CC2)C)c2ccccc2)ccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.7291557
LogD (pH = 7.4)
2.4383156
Log P
3.7454503
Molar Refractivity
87.4402
Polarizability
33.4178
Polar Surface Area
6.48
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.47
LOG S
-3.51
Solubility (Water)
8.83e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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