Molecule

ID:12265

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅BrN₂O₂S
Molecular Mass
319.218
Exact Mass
318.00376073
Charge
0
InChI
InChI=1S/C11H15BrN2O2S/c1-17(15,16)9-2-3-11(10(12)8-9)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3
InChIKey
ZDVVWFZPPZXANM-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1N1CCNCC1)S(=O)(=O)C
Isomeric Smiles
N1(CCNCC1)c1c(cc(cc1)S(=O)(=O)C)Br
Calculated Properties
JChem
Acid pKa
19.745432
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.705151
LogD (pH = 7.4)
-0.060278002
Log P
1.1544225
Molar Refractivity
72.8684
Polarizability
28.459568
Polar Surface Area
49.41
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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