Molecule

ID:14452

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂OS
Molecular Mass
220.29078
Exact Mass
220.06703401
Charge
0
InChI
InChI=1S/C11H12N2OS/c1-14-10-4-2-9(3-5-10)8-13-11-12-6-7-15-11/h2-7H,8H2,1H3,(H,12,13)
InChIKey
YEBFQWDWWRXAOH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNc1nccs1
Isomeric Smiles
c1(CNc2nccs2)ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
14.846472
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3449335
LogD (pH = 7.4)
2.3557289
Log P
2.3558686
Molar Refractivity
62.0093
Polarizability
23.186676
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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