Molecule

ID:57346

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁NO₃
Molecular Mass
227.30004
Exact Mass
227.15214354
Charge
0
InChI
InChI=1S/C12H21NO3/c14-11(8-9-12(15)16)13-10-6-4-2-1-3-5-7-10/h10H,1-9H2,(H,13,14)(H,15,16)
InChIKey
GGGQYDFERFYSMO-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1CCCCCCC1)CCC(=O)O
Isomeric Smiles
C(=O)(CCC(=O)O)NC1CCCCCCC1
Calculated Properties
JChem
Acid pKa
4.603577
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.75934434
LogD (pH = 7.4)
-1.0167758
Log P
1.7066584
Molar Refractivity
60.4721
Polarizability
23.85177
Polar Surface Area
66.4
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