Molecule

ID:66287

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BrN₂S
Molecular Mass
247.15534
Exact Mass
245.98263136
Charge
0
InChI
InChI=1S/C8H11BrN2S/c9-8-2-1-7(12-8)6-5-10-3-4-11-6/h1-2,6,10-11H,3-5H2
InChIKey
WDZOKSYMGVOWFV-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(s1)C1CNCCN1
Isomeric Smiles
N1C(CNCC1)c1ccc(s1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.9679119
LogD (pH = 7.4)
0.69178987
Log P
1.9030633
Molar Refractivity
53.4042
Polarizability
21.529657
Polar Surface Area
24.06
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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