Molecule

ID:88469

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₂S
Molecular Mass
222.2636
Exact Mass
222.04629857
Charge
0
InChI
InChI=1S/C10H10N2O2S/c1-13-8-6-9(14-2)12-10(11-8)7-4-3-5-15-7/h3-6H,1-2H3
InChIKey
KGPMAYNHVDBOBB-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)nc(n1)c1cccs1
Isomeric Smiles
s1c(ccc1)c1nc(cc(n1)OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.8981805
LogD (pH = 7.4)
2.898274
Log P
2.8982751
Molar Refractivity
68.5767
Polarizability
22.54816
Polar Surface Area
44.24
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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