Molecule

ID:88474

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₂S
Molecular Mass
277.3421
Exact Mass
277.08849774
Charge
0
InChI
InChI=1S/C13H15N3O2S/c1-17-12-7-13(18-2)16-11(15-12)8-19-10-5-3-9(14)4-6-10/h3-7H,8,14H2,1-2H3
InChIKey
OQTNXOYKOTUIDJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)nc(n1)CSc1ccc(cc1)N
Isomeric Smiles
n1c(nc(cc1OC)OC)CSc1ccc(cc1)N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.6188235
LogD (pH = 7.4)
2.6320417
Log P
2.6322129
Molar Refractivity
78.0059
Polarizability
29.2017
Polar Surface Area
70.26
Rotatable Bonds
5
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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