Molecule

ID:90164

General Information
Structure
MolImage
Molecular Formula
C₉H₉BClNO₂
Molecular Mass
209.43726
Exact Mass
209.04148661
Charge
0
InChI
InChI=1S/C9H9BClNO2/c1-12-8-5-7(11)3-2-6(8)4-9(12)10(13)14/h2-5,13-14H,1H3
InChIKey
HAKQDXBWDPGHDD-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)n(C)c(c2)B(O)O
Isomeric Smiles
n1(c(cc2ccc(cc12)Cl)B(O)O)C
Calculated Properties
JChem
Acid pKa
9.062362
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.4482818
LogD (pH = 7.4)
2.4391022
Log P
2.4484
Molar Refractivity
50.6448
Polarizability
22.367182
Polar Surface Area
45.39
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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