Molecule

ID:34295

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₄
Molecular Mass
264.27714
Exact Mass
264.111007
Charge
0
InChI
InChI=1S/C13H16N2O4/c1-9-5-7-14(8-6-9)12-10(13(16)17)3-2-4-11(12)15(18)19/h2-4,9H,5-8H2,1H3,(H,16,17)
InChIKey
FEHIBIZBCHAJQF-UHFFFAOYSA-N
Canonic Smiles
CC1CCN(CC1)c1c(cccc1[N+](=O)[O-])C(=O)O
Isomeric Smiles
c1cc(c(c(c1)C(=O)O)N1CCC(CC1)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.0595255
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.3631142
LogD (pH = 7.4)
-0.3081282
Log P
2.816242
Molar Refractivity
71.7581
Polarizability
26.043772
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