Molecule

ID:70807

General Information
Structure
MolImage
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)9-6-7-15-10(8-9)11(16)17-5/h6-8H,1-5H3
InChIKey
ZZABXPYOKWIHHV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nccc(c1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
c1(cc(ccn1)B1OC(C(O1)(C)C)(C)C)C(=O)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.5351994
LogD (pH = 7.4)
2.5351999
Log P
2.5352
Molar Refractivity
65.2095
Polarizability
27.546118
Polar Surface Area
57.65
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation