Molecule

ID:82821

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO
Molecular Mass
137.17904
Exact Mass
137.08406398
Charge
0
InChI
InChI=1S/C8H11NO/c1-8(2,10)7-5-3-4-6-9-7/h3-6,10H,1-2H3
InChIKey
LUZJNRNNOOBBDY-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccccn1)(O)C
Isomeric Smiles
n1c(cccc1)C(O)(C)C
Calculated Properties
JChem
Acid pKa
13.935311
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0288489
LogD (pH = 7.4)
1.0706635
Log P
1.0712256
Molar Refractivity
39.402
Polarizability
15.566518
Polar Surface Area
33.12
Rotatable Bonds
1
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