Molecule

ID:16409

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₂S
Molecular Mass
265.3314
Exact Mass
265.08849774
Charge
0
InChI
InChI=1S/C12H15N3O2S/c1-2-8-6-9-11(13-5-3-4-10(16)17)14-7-15-12(9)18-8/h6-7H,2-5H2,1H3,(H,16,17)(H,13,14,15)
InChIKey
UISYYGNHKBJWIF-UHFFFAOYSA-N
Canonic Smiles
CCc1sc2c(c1)c(NCCCC(=O)O)ncn2
Isomeric Smiles
c12c(sc(c2)CC)ncnc1NCCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.5967062
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.2612876
LogD (pH = 7.4)
-0.4495782
Log P
1.8807377
Molar Refractivity
71.6416
Polarizability
26.710785
Polar Surface Area
75.11
Rotatable Bonds
6
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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