Molecule

ID:28006

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃OS
Molecular Mass
261.3427
Exact Mass
261.09358312
Charge
0
InChI
InChI=1S/C13H15N3OS/c1-3-9-16-12(14-15-13(16)18)10(2)17-11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3,(H,15,18)
InChIKey
OHROLIMVKIAXAR-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(nnc1S)C(Oc1ccccc1)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1ccccc1)C)CC=C
Calculated Properties
JChem
Acid pKa
7.779387
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8332312
LogD (pH = 7.4)
2.6906712
Log P
2.8354397
Molar Refractivity
75.6682
Polarizability
28.563452
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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