Molecule

ID:98103

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂BrFN₂O
Molecular Mass
299.1388832
Exact Mass
298.01170323
Charge
0
InChI
InChI=1S/C12H12BrFN2O/c13-9-6-11-8(5-10(9)14)7-15-16(11)12-3-1-2-4-17-12/h5-7,12H,1-4H2
InChIKey
AALBWOZBUDEMEV-UHFFFAOYSA-N
Canonic Smiles
Fc1cc2cnn(c2cc1Br)C1CCCCO1
Isomeric Smiles
n1(C2CCCCO2)ncc2cc(c(cc12)Br)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2319963
LogD (pH = 7.4)
3.2320054
Log P
3.2320056
Molar Refractivity
77.1618
Polarizability
26.302225
Polar Surface Area
27.05
Rotatable Bonds
1
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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