Molecule

ID:36947

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₃
Molecular Mass
222.24046
Exact Mass
222.10044232
Charge
0
InChI
InChI=1S/C11H14N2O3/c1-7(2)9-4-5-10(12-8(3)14)11(6-9)13(15)16/h4-7H,1-3H3,(H,12,14)
InChIKey
WLAXUTSOKMCHAP-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1[N+](=O)[O-])C(C)C
Isomeric Smiles
c1cc(c(cc1C(C)C)[N+](=O)[O-])NC(=O)C
Calculated Properties
JChem
Acid pKa
11.82482
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3959494
LogD (pH = 7.4)
2.395934
Log P
2.3959496
Molar Refractivity
62.4365
Polarizability
22.544529
Polar Surface Area
74.92
Rotatable Bonds
3
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