Molecule

ID:15226

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₂S
Molecular Mass
237.27824
Exact Mass
237.05719761
Charge
0
InChI
InChI=1S/C10H11N3O2S/c1-5-6(2)16-10-8(5)9(12-4-13-10)11-3-7(14)15/h4H,3H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKey
XZZINGVQMPIXPU-UHFFFAOYSA-N
Canonic Smiles
Cc1c(C)sc2c1c(NCC(=O)O)ncn2
Isomeric Smiles
c12c(sc(c2C)C)ncnc1NCC(=O)O
Calculated Properties
JChem
Acid pKa
4.6664987
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.8273416
LogD (pH = 7.4)
-0.9000824
Log P
1.545645
Molar Refractivity
62.7044
Polarizability
22.97134
Polar Surface Area
75.11
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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