Molecule

ID:51378

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NOS
Molecular Mass
247.35588
Exact Mass
247.10308517
Charge
0
InChI
InChI=1S/C14H17NOS/c16-13-10-17-14(15-13)8-6-12(7-9-14)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
InChIKey
ZZULYAVBOQSSIA-UHFFFAOYSA-N
Canonic Smiles
O=C1CSC2(N1)CCC(CC2)c1ccccc1
Isomeric Smiles
N1C2(SCC1=O)CCC(CC2)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.88519
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.587212
LogD (pH = 7.4)
2.5871997
Log P
2.587212
Molar Refractivity
71.075
Polarizability
27.80622
Polar Surface Area
29.1
Rotatable Bonds
1
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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