Molecule

ID:27955

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃OS
Molecular Mass
261.3427
Exact Mass
261.09358312
Charge
0
InChI
InChI=1S/C13H15N3OS/c1-3-7-16-12(14-15-13(16)18)9-17-11-6-4-5-10(2)8-11/h3-6,8H,1,7,9H2,2H3,(H,15,18)
InChIKey
DZKXSFKUJGREGM-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(COc2cccc(c2)C)nnc1S
Isomeric Smiles
n1(c(nnc1COc1cc(ccc1)C)S)CC=C
Calculated Properties
JChem
Acid pKa
7.8026023
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7779999
LogD (pH = 7.4)
2.6416893
Log P
2.780097
Molar Refractivity
76.2155
Polarizability
28.486609
Polar Surface Area
39.94
Rotatable Bonds
5
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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