Molecule

ID:101544

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO
Molecular Mass
177.2429
Exact Mass
177.11536411
Charge
0
InChI
InChI=1S/C11H15NO/c1-12-8-10-5-2-4-9-6-3-7-13-11(9)10/h2,4-5,12H,3,6-8H2,1H3
InChIKey
VVCGFZWBAXPSIO-UHFFFAOYSA-N
Canonic Smiles
CNCc1cccc2c1OCCC2
Isomeric Smiles
c12c(CNC)cccc2CCCO1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.2199466
LogD (pH = 7.4)
0.18019854
Log P
1.8583806
Molar Refractivity
53.6798
Polarizability
20.941017
Polar Surface Area
21.26
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