Molecule

ID:62096

General Information
Structure
Molecular Formula
C₁₂H₁₈BrN₃O₂S
Molecular Mass
348.25922
Exact Mass
347.03030983
Charge
0
InChI
InChI=1S/C12H18BrN3O2S/c1-15(2)19(17,18)16-7-6-10(9-16)8-11-4-3-5-12(13)14-11/h3-5,10H,6-9H2,1-2H3
InChIKey
CPRWTWILJDKIEI-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(n1)CC1CCN(C1)S(=O)(=O)N(C)C
Isomeric Smiles
S(=O)(=O)(N1CC(Cc2nc(Br)ccc2)CC1)N(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.88304883
LogD (pH = 7.4)
0.8830613
Log P
0.88306147
Molar Refractivity
79.0213
Polarizability
31.345945
Polar Surface Area
53.51
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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