Molecule

ID:21083

General Information
Structure
Molecular Formula
C₁₂H₁₇NO₂
Molecular Mass
207.26888
Exact Mass
207.12592879
Charge
0
InChI
InChI=1S/C12H17NO2/c1-9-3-4-11(12(7-9)14-2)15-10-5-6-13-8-10/h3-4,7,10,13H,5-6,8H2,1-2H3
InChIKey
VHXHWUOFRGRECH-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C)ccc1OC1CNCC1
Isomeric Smiles
c1(c(cc(cc1)C)OC)OC1CCNC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4746866
LogD (pH = 7.4)
-0.97336787
Log P
1.7551231
Molar Refractivity
59.3166
Polarizability
23.450375
Polar Surface Area
30.49
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