Molecule

ID:43452

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c14-11(9-6-10(9)12(15)16)13-7-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,13,14)(H,15,16)
InChIKey
FUWHNFZMBCQYGY-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CC1C(=O)O)NCc1ccccc1
Isomeric Smiles
C1(C(C1)C(=O)O)C(=O)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
4.26792
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.334228
LogD (pH = 7.4)
-2.0657134
Log P
0.9204016
Molar Refractivity
57.6143
Polarizability
22.389492
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