Molecule

ID:21373

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃BrFNO₃
Molecular Mass
318.1389232
Exact Mass
317.0062835
Charge
0
InChI
InChI=1S/C12H13BrFNO3/c1-17-12(16)11-5-8(6-15-11)18-7-2-3-9(13)10(14)4-7/h2-4,8,11,15H,5-6H2,1H3/t8-,11-/m0/s1
InChIKey
YKZGMZGKRCWWQA-KWQFWETISA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(c(c1)F)Br
Isomeric Smiles
N1[C@H](C(=O)OC)C[C@H](Oc2cc(c(cc2)Br)F)C1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0976695
LogD (pH = 7.4)
2.093936
Log P
2.1466613
Molar Refractivity
66.2504
Polarizability
26.303238
Polar Surface Area
47.56
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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