Molecule

ID:52104

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₃O₂S
Molecular Mass
255.33658
Exact Mass
255.1041478
Charge
0
InChI
InChI=1S/C11H17N3O2S/c1-15-9-4-3-8(7-10(9)16-2)5-6-13-11(17)14-12/h3-4,7H,5-6,12H2,1-2H3,(H2,13,14,17)
InChIKey
QQXGPRQIXQPVTQ-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)NCCc1ccc(c(c1)OC)OC
Isomeric Smiles
NNC(=S)NCCc1cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
13.99943
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.1414193
LogD (pH = 7.4)
1.1509055
Log P
1.1510279
Molar Refractivity
72.8083
Polarizability
28.023384
Polar Surface Area
68.54
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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