Molecule

ID:23782

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrClNO₂
Molecular Mass
266.51956
Exact Mass
264.95051821
Charge
0
InChI
InChI=1S/C8H9BrClNO2/c1-12-8(13-2)6-3-5(9)4-11-7(6)10/h3-4,8H,1-2H3
InChIKey
NXUPENSPQULNNP-UHFFFAOYSA-N
Canonic Smiles
COC(c1cc(Br)cnc1Cl)OC
Isomeric Smiles
c1(cnc(c(c1)C(OC)OC)Cl)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.503227
LogD (pH = 7.4)
2.5032272
Log P
2.5032272
Molar Refractivity
54.7382
Polarizability
21.284508
Polar Surface Area
31.35
Rotatable Bonds
3
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
References
Bioactivity
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