Molecule

ID:50963

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BrClNO
Molecular Mass
312.58954
Exact Mass
310.97125366
Charge
0
InChI
InChI=1S/C13H11BrClNO/c14-8-11-6-7-12(13(15)16-11)17-9-10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKey
ICQURDJAVXXUMZ-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc(c(n1)Cl)OCc1ccccc1
Isomeric Smiles
n1c(c(OCc2ccccc2)ccc1CBr)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.000804
LogD (pH = 7.4)
4.0008063
Log P
4.0008063
Molar Refractivity
73.1712
Polarizability
28.019606
Polar Surface Area
22.12
Rotatable Bonds
4
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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