Molecule

ID:51538

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀BNO₃
Molecular Mass
261.1245
Exact Mass
261.15362391
Charge
0
InChI
InChI=1S/C14H20BNO3/c1-13(2)14(3,4)19-15(18-13)11-8-10-6-5-7-17-12(10)16-9-11/h8-9H,5-7H2,1-4H3
InChIKey
UFQYEUFEPDULNG-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1cnc2c(c1)CCCO2
Isomeric Smiles
c1(cnc2c(c1)CCCO2)B1OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.4122102
LogD (pH = 7.4)
3.4123976
Log P
3.4124
Molar Refractivity
68.2435
Polarizability
28.501669
Polar Surface Area
40.58
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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