Molecule

ID:41905

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClN₂O₂S
Molecular Mass
288.79358
Exact Mass
288.06992647
Charge
0
InChI
InChI=1S/C12H17ClN2O2S/c1-2-17-11(16)9-3-5-15(6-4-9)8-10-7-14-12(13)18-10/h7,9H,2-6,8H2,1H3
InChIKey
DAQCHNGBKLPNNQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCN(CC1)Cc1cnc(s1)Cl
Isomeric Smiles
c1(ncc(s1)CN1CCC(C(=O)OCC)CC1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.234822
LogD (pH = 7.4)
2.1532369
Log P
2.1957018
Molar Refractivity
72.5187
Polarizability
28.301575
Polar Surface Area
42.43
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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