Molecule

ID:62657

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈BrN₃O₂S
Molecular Mass
348.25922
Exact Mass
347.03030983
Charge
0
InChI
InChI=1S/C12H18BrN3O2S/c1-19(17,18)16-7-3-2-4-11(16)6-5-10-8-15-12(13)9-14-10/h8-9,11H,2-7H2,1H3
InChIKey
NAMOYDDMRGGZLM-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(cn1)CCC1CCCCN1S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(N1C(CCc2ncc(nc2)Br)CCCC1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.69278437
LogD (pH = 7.4)
0.69278455
Log P
0.69278455
Molar Refractivity
77.3685
Polarizability
30.817976
Polar Surface Area
63.16
Rotatable Bonds
3
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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