Molecule

ID:134064

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀ClN₃OS
Molecular Mass
337.8675
Exact Mass
337.10156096
Charge
0
InChI
InChI=1S/C16H18N3S.ClH.H2O/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;;/h5-10H,1-4H3;1H;1H2/q+1;;/p-1
InChIKey
WQVSELLRAGBDLX-UHFFFAOYSA-M
Canonic Smiles
CN(c1ccc2c(c1)sc1c(n2)ccc(=[N+](C)C)c1)C.O.[Cl-]
Isomeric Smiles
CN(C)c1ccc2c(c1)sc1cc(=[N+](C)C)ccc1n2.O.[Cl-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.6216443
LogD (pH = 7.4)
-0.61979914
Log P
-0.6197756
Molar Refractivity
103.881
Polarizability
32.736115
Polar Surface Area
18.61
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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