Molecule

ID:99972

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅BrFNO
Molecular Mass
300.1667032
Exact Mass
299.03210433
Charge
0
InChI
InChI=1S/C13H15BrFNO/c14-12-7-6-9(15)8-11(12)13(17)16-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,16,17)
InChIKey
MAFOWVQMXBGYAE-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cc(F)ccc1Br)NC1CCCCC1
Isomeric Smiles
N(C1CCCCC1)C(=O)c1cc(ccc1Br)F
Calculated Properties
JChem
Acid pKa
13.14908
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.758287
LogD (pH = 7.4)
3.7582865
Log P
3.7582872
Molar Refractivity
68.8865
Polarizability
26.028358
Polar Surface Area
29.1
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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