Molecule

ID:52184

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃OS
Molecular Mass
259.32682
Exact Mass
259.07793305
Charge
0
InChI
InChI=1S/C13H13N3OS/c14-16-13(18)15-10-6-8-12(9-7-10)17-11-4-2-1-3-5-11/h1-9H,14H2,(H2,15,16,18)
InChIKey
KIHDOYIABVFNJO-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1ccc(cc1)Oc1ccccc1
Isomeric Smiles
NNC(=S)Nc1ccc(cc1)Oc1ccccc1
Calculated Properties
JChem
Acid pKa
9.490841
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
2.9647222
LogD (pH = 7.4)
2.9676778
Log P
2.9710917
Molar Refractivity
78.3135
Polarizability
29.647703
Polar Surface Area
59.31
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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