Molecule

ID:77682

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂N₂S
Molecular Mass
250.40288
Exact Mass
250.15036971
Charge
0
InChI
InChI=1S/C14H22N2S/c1-17-10-7-14-12-16(9-8-15-14)11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-/m0/s1
InChIKey
KTJCLLHVCSLTGA-AWEZNQCLSA-N
Canonic Smiles
CSCC[C@@H]1NCCN(C1)Cc1ccccc1
Isomeric Smiles
N1(CCN[C@H](C1)CCSC)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.8390795
LogD (pH = 7.4)
0.544545
Log P
2.4467177
Molar Refractivity
76.8636
Polarizability
30.489248
Polar Surface Area
15.27
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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