Molecule

ID:79005

General Information
Structure
Molecular Formula
C₁₆H₁₃BrClNO₃S₂
Molecular Mass
446.76632
Exact Mass
444.92087496
Charge
0
InChI
InChI=1S/C16H13BrClNO3S2/c1-21-12-8-9(16-23-5-6-24-16)7-11(17)13(12)22-15(20)10-3-2-4-19-14(10)18/h2-4,7-8,16H,5-6H2,1H3
InChIKey
OECBMMQAAKKDIK-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC(=O)c1cccnc1Cl)Br)C1SCCS1
Isomeric Smiles
O(c1c(cc(cc1Br)C1SCCS1)OC)C(=O)c1cccnc1Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.9185605
LogD (pH = 7.4)
4.918561
Log P
4.918561
Molar Refractivity
103.5395
Polarizability
39.86726
Polar Surface Area
48.42
Rotatable Bonds
5
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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