Molecule

ID:34889

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c1-13(11(14)7-8-12(15)16)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16)
InChIKey
QVLQRCDRWHFXRF-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)CCC(=O)O)Cc1ccccc1
Isomeric Smiles
C(=O)(N(Cc1ccccc1)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.4685507
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.102298655
LogD (pH = 7.4)
-1.867837
Log P
0.96639967
Molar Refractivity
59.7652
Polarizability
23.10824
Polar Surface Area
57.61
Rotatable Bonds
5
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