Molecule

ID:22026

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₄
Molecular Mass
264.27714
Exact Mass
264.111007
Charge
0
InChI
InChI=1S/C13H16N2O4/c1-9-8-10(5-6-11(9)15(18)19)14-7-3-2-4-12(14)13(16)17/h5-6,8,12H,2-4,7H2,1H3,(H,16,17)
InChIKey
RBJWQTYDDHKHFU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCN1c1ccc(c(c1)C)[N+](=O)[O-]
Isomeric Smiles
c1c(c(cc(c1)N1C(CCCC1)C(=O)O)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.5473044
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.1288476
LogD (pH = 7.4)
-0.28571042
Log P
3.075001
Molar Refractivity
70.8244
Polarizability
25.99553
Polar Surface Area
86.36
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