Molecule

ID:122002

General Information
Structure
Molecular Formula
C₁₄H₂₀Cl₂N₂O₂S
Molecular Mass
351.2918
Exact Mass
350.06225425
Charge
0
InChI
InChI=1S/C14H18N2O2S.2ClH/c1-9-13(6-7-15)19-14(16-9)10-4-5-11(17-2)12(8-10)18-3;;/h4-5,8H,6-7,15H2,1-3H3;2*1H
InChIKey
DRFQOCYAFNMJLN-UHFFFAOYSA-N
Canonic Smiles
NCCc1sc(nc1C)c1ccc(c(c1)OC)OC.Cl.Cl
Isomeric Smiles
n1c(sc(c1C)CCN)c1cc(c(cc1)OC)OC.Cl.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.97526085
LogD (pH = 7.4)
-0.089374304
Log P
2.0197055
Molar Refractivity
87.0088
Polarizability
30.29592
Polar Surface Area
57.37
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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