Molecule

ID:134012

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂S
Molecular Mass
249.28894
Exact Mass
249.05719761
Charge
0
InChI
InChI=1S/C11H11N3O2S/c12-9(15)6-8-10(16)14(11(17)13-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,12,15)(H,13,17)
InChIKey
ZQGVIKNSDQBZSS-UHFFFAOYSA-N
Canonic Smiles
NC(=O)CC1NC(=S)N(C1=O)c1ccccc1
Isomeric Smiles
c1ccc(cc1)N1C(=O)C(NC1=S)CC(=O)N
Calculated Properties
JChem
Acid pKa
11.612645
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.44129297
LogD (pH = 7.4)
0.44126698
Log P
0.44129336
Molar Refractivity
66.0628
Polarizability
25.798595
Polar Surface Area
75.43
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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