Molecule

ID:36019

General Information
Structure
Molecular Formula
C₁₁H₁₁NO₂
Molecular Mass
189.21054
Exact Mass
189.0789786
Charge
0
InChI
InChI=1S/C11H11NO2/c1-2-14-10-5-3-4-9-11(10)8(7-13)6-12-9/h3-7,12H,2H2,1H3
InChIKey
IOKUCNZOAJQSEB-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc2c1c(C=O)c[nH]2
Isomeric Smiles
c1ccc2[nH]cc(c2c1OCC)C=O
Calculated Properties
JChem
Acid pKa
13.856261
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9836469
LogD (pH = 7.4)
1.9836468
Log P
1.9836469
Molar Refractivity
54.9403
Polarizability
21.805475
Polar Surface Area
42.09
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