Molecule

ID:88593

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈BNO₃
Molecular Mass
259.10862
Exact Mass
259.13797384
Charge
0
InChI
InChI=1S/C14H18BNO3/c1-9-16-11-8-10(6-7-12(11)17-9)15-18-13(2,3)14(4,5)19-15/h6-8H,1-5H3
InChIKey
BPSCJKYJEQQDQN-UHFFFAOYSA-N
Canonic Smiles
Cc1oc2c(n1)cc(cc2)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(c2ccc3c(c2)nc(o3)C)OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.560199
LogD (pH = 7.4)
3.5602
Log P
3.5602
Molar Refractivity
66.8189
Polarizability
29.26617
Polar Surface Area
44.49
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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