Molecule

ID:1730

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BO₂
Molecular Mass
149.98274
Exact Mass
150.08520999
Charge
0
InChI
InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2
InChIKey
VPRUMANMDWQMNF-UHFFFAOYSA-N
Canonic Smiles
OB(CCc1ccccc1)O
Isomeric Smiles
OB(O)CCc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.9916033
LogD (pH = 7.4)
1.976446
Log P
1.9918
Molar Refractivity
40.2055
Polarizability
17.161442
Polar Surface Area
40.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
Acid pKa
8.841407
ALOGPS 2.1
Log P
1.42
LOG S
-1.92
Solubility (Water)
1.82e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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