Molecule

ID:42407

General Information
Structure
Molecular Formula
C₁₁H₁₅ClN₂O₂S
Molecular Mass
274.767
Exact Mass
274.05427641
Charge
0
InChI
InChI=1S/C11H15ClN2O2S/c1-16-10(15)8-2-4-14(5-3-8)7-9-6-13-11(12)17-9/h6,8H,2-5,7H2,1H3
InChIKey
CZFIQNFGUCDBED-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1CCN(CC1)Cc1cnc(s1)Cl
Isomeric Smiles
c1(ncc(s1)CN1CCC(C(=O)OC)CC1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.87801397
LogD (pH = 7.4)
1.7964289
Log P
1.8388938
Molar Refractivity
67.7701
Polarizability
26.474806
Polar Surface Area
42.43
Rotatable Bonds
4
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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