Molecule

ID:115875

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₂OS
Molecular Mass
254.73584
Exact Mass
254.02806166
Charge
0
InChI
InChI=1S/C11H11ClN2OS/c1-15-10-4-2-3-8(5-10)13-11-14-9(6-12)7-16-11/h2-5,7H,6H2,1H3,(H,13,14)
InChIKey
IYURBYPDBADHBE-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)Nc1scc(n1)CCl
Isomeric Smiles
c1(nc(cs1)CCl)Nc1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
12.873852
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2665029
LogD (pH = 7.4)
3.2672462
Log P
3.267257
Molar Refractivity
65.0338
Polarizability
25.046026
Polar Surface Area
34.15
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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