Molecule

ID:75612

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BNO₃
Molecular Mass
219.04476
Exact Mass
219.10667371
Charge
0
InChI
InChI=1S/C11H14BNO3/c1-13-11(14)9-3-5-10(6-4-9)12-15-7-2-8-16-12/h3-6H,2,7-8H2,1H3,(H,13,14)
InChIKey
OSPLZNVCQGLLEZ-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1ccc(cc1)B1OCCCO1
Isomeric Smiles
B1(c2ccc(cc2)C(=O)NC)OCCCO1
Calculated Properties
JChem
Acid pKa
14.232492
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8674998
LogD (pH = 7.4)
1.8675
Log P
1.8675
Molar Refractivity
56.4396
Polarizability
23.152561
Polar Surface Area
47.56
Rotatable Bonds
2
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