Molecule

ID:89909

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈BClO₄
Molecular Mass
296.55432
Exact Mass
296.09866714
Charge
0
InChI
InChI=1S/C14H18BClO4/c1-13(2)14(3,4)20-15(19-13)9-6-7-10(11(16)8-9)12(17)18-5/h6-8H,1-5H3
InChIKey
SPVAFOQLYCMOAO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1Cl)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(c2cc(c(cc2)C(=O)OC)Cl)OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.566
LogD (pH = 7.4)
4.566
Log P
4.566
Molar Refractivity
72.5432
Polarizability
30.331017
Polar Surface Area
44.76
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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