Molecule

ID:65543

General Information
Structure
Molecular Formula
C₁₃H₁₈BNO₄
Molecular Mass
263.09732
Exact Mass
263.13288846
Charge
0
InChI
InChI=1S/C13H18BNO4/c1-12(2)13(3,4)19-14(18-12)10-6-5-9-11(15-10)17-8-7-16-9/h5-6H,7-8H2,1-4H3
InChIKey
UQIIIMVHMHSXKH-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1ccc2c(n1)OCCO2
Isomeric Smiles
c1c(nc2c(c1)OCCO2)B1OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.3024995
LogD (pH = 7.4)
3.3025
Log P
3.3025
Molar Refractivity
65.1406
Polarizability
27.438595
Polar Surface Area
49.81
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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