Molecule

ID:45914

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrClNO
Molecular Mass
290.58402
Exact Mass
288.98690372
Charge
0
InChI
InChI=1S/C11H13BrClNO/c1-6-3-9(15-8-4-14-5-8)10(12)7(2)11(6)13/h3,8,14H,4-5H2,1-2H3
InChIKey
UCATXYVMOLAKOC-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(OC2CNC2)c(c(c1Cl)C)Br
Isomeric Smiles
c1(c(c(cc(c1Cl)C)OC1CNC1)Br)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9091931
LogD (pH = 7.4)
2.5704
Log P
3.7390532
Molar Refractivity
65.4568
Polarizability
25.556896
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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