Molecule

ID:90403

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NOS
Molecular Mass
217.28684
Exact Mass
217.05613498
Charge
0
InChI
InChI=1S/C12H11NOS/c14-12(11-6-7-15-9-11)13-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,13,14)
InChIKey
XOKGTSIZQGDDIQ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cscc1)NCc1ccccc1
Isomeric Smiles
N(Cc1ccccc1)C(=O)c1cscc1
Calculated Properties
JChem
Acid pKa
14.946568
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5524771
LogD (pH = 7.4)
2.5524771
Log P
2.5524774
Molar Refractivity
61.7515
Polarizability
23.253233
Polar Surface Area
29.1
Rotatable Bonds
3
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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