Molecule

ID:10040

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅BO₄
Molecular Mass
222.0454
Exact Mass
222.10633936
Charge
0
InChI
InChI=1S/C11H15BO4/c13-12(14)9-4-6-10(7-5-9)16-11-3-1-2-8-15-11/h4-7,11,13-14H,1-3,8H2
InChIKey
DMGMCZRNMYQQQB-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)OC1CCCCO1)O
Isomeric Smiles
c1c(ccc(c1)OC1CCCCO1)B(O)O
Calculated Properties
JChem
Acid pKa
8.856823
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.08201
LogD (pH = 7.4)
2.06737
Log P
2.0822
Molar Refractivity
55.1002
Polarizability
23.387203
Polar Surface Area
58.92
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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