Molecule

ID:28017

General Information
Structure
Molecular Formula
C₁₃H₁₇N₃OS
Molecular Mass
263.35858
Exact Mass
263.10923318
Charge
0
InChI
InChI=1S/C13H17N3OS/c1-4-16-12(14-15-13(16)18)10(3)17-11-7-5-6-9(2)8-11/h5-8,10H,4H2,1-3H3,(H,15,18)
InChIKey
FJCHRBAMRPZFPB-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1C(Oc1cccc(c1)C)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1cc(ccc1)C)C)CC
Calculated Properties
JChem
Acid pKa
7.835075
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9724724
LogD (pH = 7.4)
2.844517
Log P
2.9744194
Molar Refractivity
76.2953
Polarizability
28.648418
Polar Surface Area
39.94
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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