Molecule

ID:129400

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈Br₂FN₃O₃S
Molecular Mass
523.2145232
Exact Mass
520.94196467
Charge
0
InChI
InChI=1S/C17H18Br2FN3O3S/c1-26-16-3-2-12(10-15(16)23-6-4-21-5-7-23)27(24,25)22-14-9-11(18)8-13(20)17(14)19/h2-3,8-10,21-22H,4-7H2,1H3
InChIKey
BLWHAZZXRHTFJE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1N1CCNCC1)S(=O)(=O)Nc1cc(Br)cc(c1Br)F
Isomeric Smiles
C1CNCCN1c1cc(ccc1OC)S(=O)(=O)Nc1cc(Br)cc(F)c1Br
Calculated Properties
JChem
Acid pKa
9.172357
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.59797645
LogD (pH = 7.4)
2.1575441
Log P
3.0764372
Molar Refractivity
109.9994
Polarizability
42.60459
Polar Surface Area
70.67
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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