Molecule

ID:46045

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrClNO
Molecular Mass
262.53086
Exact Mass
260.95560359
Charge
0
InChI
InChI=1S/C9H9BrClNO/c10-8-3-6(11)1-2-9(8)13-7-4-12-5-7/h1-3,7,12H,4-5H2
InChIKey
PYFRSJNMGBOLPE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Br)OC1CNC1
Isomeric Smiles
c1(c(cc(cc1)Cl)Br)OC1CNC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.1128769
LogD (pH = 7.4)
1.5507373
Log P
2.7122107
Molar Refractivity
55.3744
Polarizability
22.071003
Polar Surface Area
21.26
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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