Molecule

ID:42596

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₂S
Molecular Mass
265.3314
Exact Mass
265.08849774
Charge
0
InChI
InChI=1S/C12H15N3O2S/c1-4-17-12(16)10-9(13)8-7(15(2)3)5-6-14-11(8)18-10/h5-6H,4,13H2,1-3H3
InChIKey
KCQNWVUBPWKXLK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc2c(c1N)c(ccn2)N(C)C
Isomeric Smiles
c1(c(c2c(s1)nccc2N(C)C)N)C(=O)OCC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.386417
LogD (pH = 7.4)
2.4204473
Log P
2.4209025
Molar Refractivity
72.8808
Polarizability
27.187431
Polar Surface Area
68.45
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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