Molecule

ID:17424

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₂S
Molecular Mass
265.3314
Exact Mass
265.08849774
Charge
0
InChI
InChI=1S/C12H15N3O2S/c1-6-7(2)18-12-10(6)11(14-8(3)15-12)13-5-4-9(16)17/h4-5H2,1-3H3,(H,16,17)(H,13,14,15)
InChIKey
LEPVLJVEROQAAH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNc1nc(C)nc2c1c(C)c(s2)C
Isomeric Smiles
c12c(sc(c2C)C)nc(nc1NCCC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.141952
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.8150773
LogD (pH = 7.4)
0.25248381
Log P
1.9703335
Molar Refractivity
72.0282
Polarizability
26.554632
Polar Surface Area
75.11
Rotatable Bonds
4
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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