Molecule

ID:33764

General Information
Structure
Molecular Formula
C₁₂H₁₇NO₃
Molecular Mass
223.26828
Exact Mass
223.12084341
Charge
0
InChI
InChI=1S/C12H17NO3/c1-9-4-2-3-7-13(9)8-10-5-6-11(16-10)12(14)15/h5-6,9H,2-4,7-8H2,1H3,(H,14,15)
InChIKey
XTYBWMHGFSKJEL-UHFFFAOYSA-N
Canonic Smiles
CC1CCCCN1Cc1ccc(o1)C(=O)O
Isomeric Smiles
c1(oc(cc1)CN1C(C)CCCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6451232
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9115102
LogD (pH = 7.4)
-0.931519
Log P
-0.9117497
Molar Refractivity
60.6861
Polarizability
23.233446
Polar Surface Area
53.68
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