Molecule

ID:13540

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NOS
Molecular Mass
247.35588
Exact Mass
247.10308517
Charge
0
InChI
InChI=1S/C14H17NOS/c1-11(15-10-14-4-3-9-17-14)12-5-7-13(16-2)8-6-12/h3-9,11,15H,10H2,1-2H3
InChIKey
KDTOMHLXNQRXGH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(NCc1cccs1)C
Isomeric Smiles
c1c(ccc(c1)C(NCc1cccs1)C)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.51687354
LogD (pH = 7.4)
2.1271546
Log P
3.4278529
Molar Refractivity
71.6905
Polarizability
28.140417
Polar Surface Area
21.26
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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