Molecule

ID:65565

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrClIN₂O
Molecular Mass
415.45273
Exact Mass
413.8631506
Charge
0
InChI
InChI=1S/C10H9BrClIN2O/c1-10(2,3)9-14-5-6(16-9)4(12)8(13)15-7(5)11/h1-3H3
InChIKey
PFWCCBWRZODRHP-UHFFFAOYSA-N
Canonic Smiles
Ic1nc(Br)c2c(c1Cl)oc(n2)C(C)(C)C
Isomeric Smiles
c1(c(nc(c2c1oc(n2)C(C)(C)C)Br)I)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.564646
LogD (pH = 7.4)
4.564646
Log P
4.564646
Molar Refractivity
75.0497
Polarizability
30.554985
Polar Surface Area
38.92
Rotatable Bonds
1
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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