Molecule

ID:11591

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NOS
Molecular Mass
205.27614
Exact Mass
205.05613498
Charge
0
InChI
InChI=1S/C11H11NOS/c13-10-5-3-9(4-6-10)12-8-11-2-1-7-14-11/h1-7,12-13H,8H2
InChIKey
RCGVPMFFTDNWMF-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)NCc1cccs1
Isomeric Smiles
c1ccsc1CNc1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
10.335746
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.667803
LogD (pH = 7.4)
2.7776182
Log P
2.779813
Molar Refractivity
59.7352
Polarizability
22.153898
Polar Surface Area
32.26
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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