Molecule

ID:27840

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃OS
Molecular Mass
235.30542
Exact Mass
235.07793305
Charge
0
InChI
InChI=1S/C11H13N3OS/c1-3-14-10(12-13-11(14)16)8-5-4-6-9(7-8)15-2/h4-7H,3H2,1-2H3,(H,13,16)
InChIKey
OZWCNURSMYNBPE-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1nnc(n1CC)S
Isomeric Smiles
n1(c(nnc1S)c1cc(OC)ccc1)CC
Calculated Properties
JChem
Acid pKa
7.909759
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.11768
LogD (pH = 7.4)
2.0073612
Log P
2.1193643
Molar Refractivity
77.9222
Polarizability
25.717197
Polar Surface Area
39.94
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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