Molecule

ID:62778

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)16-5-2-3-10(4-6-16)7-11-8-15-12(13)9-14-11/h8-10H,2-7H2,1H3
InChIKey
CTKYSMIUVRTPAK-UHFFFAOYSA-N
Canonic Smiles
Brc1ncc(nc1)CC1CCCN(CC1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(N1CCC(Cc2ncc(nc2)Br)CCC1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.48527294
LogD (pH = 7.4)
0.48527488
Log P
0.48527488
Molar Refractivity
77.5753
Polarizability
30.749186
Polar Surface Area
63.16
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
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Molecule Details
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References
Bioactivity
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