Molecule

ID:77627

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NOS
Molecular Mass
197.2972
Exact Mass
197.08743511
Charge
0
InChI
InChI=1S/C10H15NOS/c11-8-10(3-5-12-6-4-10)9-2-1-7-13-9/h1-2,7H,3-6,8,11H2
InChIKey
LBEBHUWSRFXHQR-UHFFFAOYSA-N
Canonic Smiles
NCC1(CCOCC1)c1cccs1
Isomeric Smiles
O1CCC(c2cccs2)(CC1)CN
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.7422231
LogD (pH = 7.4)
-0.6449951
Log P
1.2210141
Molar Refractivity
54.5953
Polarizability
21.436016
Polar Surface Area
35.25
Rotatable Bonds
2
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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