Molecule

ID:44514

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BrN₂OS
Molecular Mass
275.16544
Exact Mass
273.97754598
Charge
0
InChI
InChI=1S/C9H11BrN2OS/c10-8-2-1-7(14-8)9(13)12-5-3-11-4-6-12/h1-2,11H,3-6H2
InChIKey
PWWQPDAPTAWRQX-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(s1)Br)N1CCNCC1
Isomeric Smiles
c1(C(=O)N2CCNCC2)sc(cc1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.69103634
LogD (pH = 7.4)
1.0228473
Log P
1.5829399
Molar Refractivity
59.3578
Polarizability
22.975069
Polar Surface Area
32.34
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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