Molecule

ID:80305

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅Br₃N₂OS
Molecular Mass
487.048
Exact Mass
483.84552011
Charge
0
InChI
InChI=1S/C13H15Br3N2OS/c1-11(2)12(8(15)16)3-4-13(11,7(12)14)9(19)18-10-17-5-6-20-10/h5-8H,3-4H2,1-2H3,(H,17,18,19)
InChIKey
MLAXNGBDVHHWPH-UHFFFAOYSA-N
Canonic Smiles
O=C(C12CCC(C1Br)(C2(C)C)C(Br)Br)Nc1nccs1
Isomeric Smiles
N(c1nccs1)C(=O)C12C(C)(C)C(C1Br)(C(Br)Br)CC2
Calculated Properties
JChem
Acid pKa
10.690137
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9305203
LogD (pH = 7.4)
3.930309
Log P
3.930524
Molar Refractivity
91.2581
Polarizability
35.052574
Polar Surface Area
41.99
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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