Molecule

ID:114987

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅BrF₂N₂O₂
Molecular Mass
303.0597064
Exact Mass
301.95024585
Charge
0
InChI
InChI=1S/C10H5BrF2N2O2/c11-7-8(14-15-9(7)10(16)17)5-2-1-4(12)3-6(5)13/h1-3H,(H,14,15)(H,16,17)
InChIKey
HPILDJKPCYQDFD-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)F)c1n[nH]c(c1Br)C(=O)O
Isomeric Smiles
c1(c(c(n[nH]1)c1c(cc(cc1)F)F)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3840613
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.838848
LogD (pH = 7.4)
-0.462264
Log P
2.942246
Molar Refractivity
59.6989
Polarizability
22.93352
Polar Surface Area
65.98
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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