Molecule

ID:90243

General Information
Structure
Molecular Formula
C₁₄H₁₈BNO₂
Molecular Mass
243.10922
Exact Mass
243.14305922
Charge
0
InChI
InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)11-7-5-6-10-8-9-16-12(10)11/h5-9,16H,1-4H3
InChIKey
QAXZRSICOHKXML-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1cccc2c1[nH]cc2
Isomeric Smiles
[nH]1c2c(cccc2cc1)B1OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
15.018555
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.0018
LogD (pH = 7.4)
4.0018
Log P
4.0018
Molar Refractivity
66.7996
Polarizability
29.252792
Polar Surface Area
34.25
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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