Molecule

ID:98102

General Information
Structure
MolImage
Molecular Formula
C₇H₆BFN₂O₂
Molecular Mass
179.9441432
Exact Mass
180.05063606
Charge
0
InChI
InChI=1S/C7H6BFN2O2/c9-6-1-4-3-10-11-7(4)2-5(6)8(12)13/h1-3,12-13H,(H,10,11)
InChIKey
DLZXQAWSJNFDIC-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc2[nH]ncc2cc1F)O
Isomeric Smiles
[nH]1c2cc(c(cc2cn1)F)B(O)O
Calculated Properties
JChem
Acid pKa
8.075133
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.2001382
LogD (pH = 7.4)
1.1184372
Log P
1.2013
Molar Refractivity
40.835
Polarizability
17.528744
Polar Surface Area
69.14
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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