Molecule

ID:92742

General Information
Structure
MolImage
Molecular Formula
C₈H₇BCl₃NO₃
Molecular Mass
282.31608
Exact Mass
280.95845653
Charge
0
InChI
InChI=1S/C8H7BCl3NO3/c10-8(11,12)7(14)13-6-3-1-2-5(4-6)9(15)16/h1-4,15-16H,(H,13,14)
InChIKey
RQEOGMVEBAPFSP-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)(Cl)Cl)Nc1cccc(c1)B(O)O
Isomeric Smiles
B(c1cc(ccc1)NC(=O)C(Cl)(Cl)Cl)(O)O
Calculated Properties
JChem
Acid pKa
8.678403
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.6355138
LogD (pH = 7.4)
2.6136246
Log P
2.6358
Molar Refractivity
60.9811
Polarizability
24.152475
Polar Surface Area
69.56
Rotatable Bonds
3
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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