Molecule

ID:33032

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆BNO₃
Molecular Mass
245.08204
Exact Mass
245.12232378
Charge
0
InChI
InChI=1S/C13H16BNO3/c1-12(2)13(3,4)18-14(17-12)9-7-11-10(15-8-9)5-6-16-11/h5-8H,1-4H3
InChIKey
GSSJAXUDJLCMNO-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1cnc2c(c1)occ2
Isomeric Smiles
c1(cnc2c(c1)occ2)B1OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.266213
LogD (pH = 7.4)
3.2663977
Log P
3.2664
Molar Refractivity
62.0253
Polarizability
27.494724
Polar Surface Area
44.49
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
References
Bioactivity
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