Molecule

ID:44692

General Information
Structure
Molecular Formula
C₈H₆BrClFNO
Molecular Mass
266.4947432
Exact Mass
264.93053172
Charge
0
InChI
InChI=1S/C8H6BrClFNO/c9-6-3-5(11)1-2-7(6)12-8(13)4-10/h1-3H,4H2,(H,12,13)
InChIKey
AJEHASUZJSSWCE-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(cc1Br)F
Isomeric Smiles
N(c1c(cc(cc1)F)Br)C(=O)CCl
Calculated Properties
JChem
Acid pKa
12.546409
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6597545
LogD (pH = 7.4)
2.6597517
Log P
2.6597545
Molar Refractivity
53.5134
Polarizability
19.851604
Polar Surface Area
29.1
Rotatable Bonds
2
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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