Molecule

ID:30538

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂S
Molecular Mass
250.31676
Exact Mass
250.0775987
Charge
0
InChI
InChI=1S/C12H14N2O2S/c1-7-4-10(15-2)11(16-3)5-8(7)9-6-17-12(13)14-9/h4-6H,1-3H3,(H2,13,14)
InChIKey
FQZLOGYFHHNTDW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(c(cc1OC)C)c1csc(n1)N
Isomeric Smiles
n1c(c2cc(c(cc2C)OC)OC)csc1N
Calculated Properties
JChem
Acid pKa
16.699574
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7033548
LogD (pH = 7.4)
2.7183228
Log P
2.7185173
Molar Refractivity
68.1719
Polarizability
26.975395
Polar Surface Area
57.37
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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