Molecule

ID:41259

General Information
Structure
Molecular Formula
C₁₂H₁₁N₃OS
Molecular Mass
245.30024
Exact Mass
245.06228299
Charge
0
InChI
InChI=1S/C12H11N3OS/c1-9-11(17-8-15-9)4-5-16-12-3-2-10(6-13)7-14-12/h2-3,7-8H,4-5H2,1H3
InChIKey
QVCRTXHQUJXVJN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(nc1)OCCc1scnc1C
Isomeric Smiles
c1c(cnc(c1)OCCc1scnc1C)C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.9829382
LogD (pH = 7.4)
1.9841768
Log P
1.9841925
Molar Refractivity
65.4614
Polarizability
24.697285
Polar Surface Area
58.8
Rotatable Bonds
4
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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