Molecule

ID:21360

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)10-5-8(6-15-10)18-11-3-2-7(13)4-9(11)14/h2-4,8,10,15H,5-6H2,1H3/t8?,10-/m0/s1
InChIKey
ACHONPVNQXFQLC-HTLJXXAVSA-N
Canonic Smiles
COC(=O)[C@H]1NCC(C1)Oc1ccc(cc1F)Br
Isomeric Smiles
N1[C@H](C(=O)OC)CC(Oc2c(cc(cc2)Br)F)C1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1348476
LogD (pH = 7.4)
2.0984561
Log P
2.1466613
Molar Refractivity
66.2504
Polarizability
26.297031
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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