Molecule

ID:72055

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈Br₂N₂OS
Molecular Mass
422.17852
Exact Mass
419.95065821
Charge
0
InChI
InChI=1S/C14H18Br2N2OS/c1-2-3-4-5-6-7-8-12-17-14(19-18-12)10-9-11(15)20-13(10)16/h9H,2-8H2,1H3
InChIKey
QCPKSBRIUGCRLI-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCc1noc(n1)c1cc(sc1Br)Br
Isomeric Smiles
c1(c2nc(no2)CCCCCCCC)c(sc(c1)Br)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.8113337
LogD (pH = 7.4)
6.811334
Log P
6.811334
Molar Refractivity
99.3042
Polarizability
34.882645
Polar Surface Area
38.92
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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