Molecule

ID:115620

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅N₃OS
Molecular Mass
309.3855
Exact Mass
309.09358312
Charge
0
InChI
InChI=1S/C17H15N3OS/c18-17-15-10-22-11-16(15)19-20(17)12-6-8-14(9-7-12)21-13-4-2-1-3-5-13/h1-9H,10-11,18H2
InChIKey
VFIVKNOIKFWIIX-UHFFFAOYSA-N
Canonic Smiles
Nc1n(nc2c1CSC2)c1ccc(cc1)Oc1ccccc1
Isomeric Smiles
n1(c(c2c(n1)CSC2)N)c1ccc(Oc2ccccc2)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.211772
LogD (pH = 7.4)
3.2121065
Log P
3.2121108
Molar Refractivity
90.2897
Polarizability
34.890034
Polar Surface Area
53.07
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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