Molecule

ID:33761

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c1-2-10-12-5-6-13(10)7-8-3-4-9(16-8)11(14)15/h3-6H,2,7H2,1H3,(H,14,15)
InChIKey
JYNOYIGZKBPSAQ-UHFFFAOYSA-N
Canonic Smiles
CCc1nccn1Cc1ccc(o1)C(=O)O
Isomeric Smiles
n1(c(ncc1)CC)Cc1oc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.144809
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.046223436
LogD (pH = 7.4)
-0.46373236
Log P
-0.037230104
Molar Refractivity
57.1143
Polarizability
21.372295
Polar Surface Area
68.26
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