Molecule

ID:116237

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrN₃S
Molecular Mass
298.20208
Exact Mass
296.9935304
Charge
0
InChI
InChI=1S/C11H12BrN3S/c12-8-1-2-9-10(7-8)16-11(14-9)15-5-3-13-4-6-15/h1-2,7,13H,3-6H2
InChIKey
OHRJQQRXIZWXMH-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)sc(n2)N1CCNCC1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)Br)N1CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.23477834
LogD (pH = 7.4)
1.8508339
Log P
3.1385899
Molar Refractivity
69.4088
Polarizability
27.65225
Polar Surface Area
28.16
Rotatable Bonds
1
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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