Molecule

ID:101070

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉BO₃
Molecular Mass
246.10986
Exact Mass
246.14272487
Charge
0
InChI
InChI=1S/C14H19BO3/c1-13(2)14(3,4)18-15(17-13)11-7-5-6-10-8-9-16-12(10)11/h5-7H,8-9H2,1-4H3
InChIKey
HCAAUTYLSSDHFV-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1cccc2c1OCC2
Isomeric Smiles
B1(c2c3OCCc3ccc2)OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.6294
LogD (pH = 7.4)
3.6294
Log P
3.6294
Molar Refractivity
65.4859
Polarizability
27.551392
Polar Surface Area
27.69
Rotatable Bonds
1
Lipinski's Rule of Five
true
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
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References
Bioactivity
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