Molecule

ID:70329

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂N₂O₃S
Molecular Mass
334.43318
Exact Mass
334.13511357
Charge
0
InChI
InChI=1S/C16H18N2.CH4O3S/c17-15-11-18(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-5(2,3)4/h1-10,15-16H,11-12,17H2;1H3,(H,2,3,4)
InChIKey
JICKOKVDHRVNEZ-UHFFFAOYSA-N
Canonic Smiles
CS(=O)(=O)O.NC1CN(C1)C(c1ccccc1)c1ccccc1
Isomeric Smiles
N1(CC(C1)N)C(c1ccccc1)c1ccccc1.OS(=O)(=O)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.1562914
LogD (pH = 7.4)
1.1809363
Log P
2.790141
Molar Refractivity
74.5345
Polarizability
29.697594
Polar Surface Area
29.26
Rotatable Bonds
3
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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