Molecule

ID:90541

General Information
Structure
MolImage
Molecular Formula
C₇H₉BrClNO
Molecular Mass
238.50946
Exact Mass
236.95560359
Charge
0
InChI
InChI=1S/C7H9BrNO.ClH/c8-7-4-2-1-3-6(7)5-10-9;/h1-4H,5H2,9H3;1H/q+1;/p-1
InChIKey
VFIDCFSUYFPRJS-UHFFFAOYSA-M
Canonic Smiles
[NH3+]OCc1ccccc1Br.[Cl-]
Isomeric Smiles
O(Cc1ccccc1Br)[NH3+].[Cl-]
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1182563
LogD (pH = 7.4)
2.1305313
Log P
2.13069
Molar Refractivity
54.7972
Polarizability
17.145905
Polar Surface Area
36.87
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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