Molecule

ID:69763

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₂S
Molecular Mass
267.34728
Exact Mass
267.1041478
Charge
0
InChI
InChI=1S/C12H17N3O2S/c1-14-18(16,17)8-9-2-3-12-11(6-9)10(4-5-13)7-15-12/h2-3,6-7,14-15H,4-5,8,13H2,1H3
InChIKey
MURZXKIEJFJMPP-UHFFFAOYSA-N
Canonic Smiles
NCCc1c[nH]c2c1cc(cc2)CS(=O)(=O)NC
Isomeric Smiles
C(S(=O)(=O)NC)c1cc2c(c[nH]c2cc1)CCN
Calculated Properties
JChem
Acid pKa
11.249647
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.9281673
LogD (pH = 7.4)
-2.1761715
Log P
-0.12904203
Molar Refractivity
72.0149
Polarizability
29.644869
Polar Surface Area
87.98
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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