Molecule

ID:64670

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO₂S
Molecular Mass
318.22994
Exact Mass
317.00851176
Charge
0
InChI
InChI=1S/C12H16BrNO2S/c1-12(2,3)16-11(15)14-5-4-9-8(7-14)6-10(13)17-9/h6H,4-5,7H2,1-3H3
InChIKey
ALVKHVFHUNINLV-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCc2c(C1)cc(s2)Br)OC(C)(C)C
Isomeric Smiles
c12c(sc(c1)Br)CCN(C(=O)OC(C)(C)C)C2
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.7023063
LogD (pH = 7.4)
3.7023063
Log P
3.7023063
Molar Refractivity
71.3937
Polarizability
27.823736
Polar Surface Area
29.54
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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