Molecule

ID:32845

General Information
Structure
MolImage
Molecular Formula
C₇H₈BClO₂
Molecular Mass
170.40122
Exact Mass
170.03058758
Charge
0
InChI
InChI=1S/C7H8BClO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,10-11H,1H3
InChIKey
UZDPQDBLCJDUAX-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(c(c1)C)Cl)O
Isomeric Smiles
c1(cc(c(cc1)Cl)C)B(O)O
Calculated Properties
JChem
Acid pKa
8.749236
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.6247568
LogD (pH = 7.4)
2.6060903
Log P
2.625
Molar Refractivity
40.4495
Polarizability
17.178318
Polar Surface Area
40.46
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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