Molecule

ID:30567

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₂
Molecular Mass
181.2316
Exact Mass
181.11027873
Charge
0
InChI
InChI=1S/C10H15NO2/c1-13-9-4-2-3-8(7-9)10(11)5-6-12/h2-4,7,10,12H,5-6,11H2,1H3
InChIKey
LZAZWHZPRDEQQK-UHFFFAOYSA-N
Canonic Smiles
OCCC(c1cccc(c1)OC)N
Isomeric Smiles
c1(cc(OC)ccc1)C(N)CCO
Calculated Properties
JChem
Acid pKa
15.912956
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.5966346
LogD (pH = 7.4)
-1.5228262
Log P
0.37096778
Molar Refractivity
51.8225
Polarizability
20.510551
Polar Surface Area
55.48
Rotatable Bonds
4
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