Molecule

ID:33231

General Information
Structure
MolImage
Molecular Formula
C₉H₈Br₃NO₂
Molecular Mass
401.87732
Exact Mass
398.8105145
Charge
0
InChI
InChI=1S/C9H8Br3NO2/c1-15-8(14)4-13-9-6(11)2-5(10)3-7(9)12/h2-3,13H,4H2,1H3
InChIKey
JCZKFWWBROUJEH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CNc1c(Br)cc(cc1Br)Br
Isomeric Smiles
c1(c(cc(cc1Br)Br)Br)NCC(=O)OC
Calculated Properties
JChem
Acid pKa
12.534003
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3761592
LogD (pH = 7.4)
3.376156
Log P
3.3761592
Molar Refractivity
69.9739
Polarizability
26.87336
Polar Surface Area
38.33
Rotatable Bonds
4
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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