Molecule

ID:88289

General Information
Structure
MolImage
Molecular Formula
C₇H₉BrClN
Molecular Mass
222.51006
Exact Mass
220.96068897
Charge
0
InChI
InChI=1S/C7H8BrN.ClH/c1-5-3-9-4-6(2)7(5)8;/h3-4H,1-2H3;1H
InChIKey
AQVBKYCOAWEBAY-UHFFFAOYSA-N
Canonic Smiles
Cc1cncc(c1Br)C.Cl
Isomeric Smiles
n1cc(c(c(c1)C)Br)C.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4221747
LogD (pH = 7.4)
2.5492048
Log P
2.5511687
Molar Refractivity
41.6063
Polarizability
15.75748
Polar Surface Area
12.89
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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