Molecule

ID:52137

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂OS
Molecular Mass
196.26938
Exact Mass
196.06703401
Charge
0
InChI
InChI=1S/C9H12N2OS/c1-12-8-4-2-3-7(5-8)6-11-9(10)13/h2-5H,6H2,1H3,(H3,10,11,13)
InChIKey
ILWUGLNFERKSOU-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)CNC(=S)N
Isomeric Smiles
N(C(=S)N)Cc1cc(ccc1)OC
Calculated Properties
JChem
Acid pKa
13.066893
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.3165125
LogD (pH = 7.4)
1.3165116
Log P
1.3165137
Molar Refractivity
57.106
Polarizability
22.236782
Polar Surface Area
47.28
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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