Molecule

ID:120280

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-16-7-6-13-5-4-9-8-10(12(14)15)2-3-11(9)13/h2-5,8H,6-7H2,1H3,(H,14,15)
InChIKey
MNWYXWHBUCHHTF-UHFFFAOYSA-N
Canonic Smiles
COCCn1ccc2c1ccc(c2)C(=O)O
Isomeric Smiles
n1(c2c(cc1)cc(C(=O)O)cc2)CCOC
Calculated Properties
JChem
Acid pKa
3.978006
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.37568206
LogD (pH = 7.4)
-1.265258
Log P
1.9062912
Molar Refractivity
60.3409
Polarizability
23.98805
Polar Surface Area
51.46
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