Molecule

ID:42817

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₄
Molecular Mass
250.25056
Exact Mass
250.09535694
Charge
0
InChI
InChI=1S/C12H14N2O4/c15-12(16)10-8-9(4-5-11(10)14(17)18)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKey
RPNHCXPJSUGRAB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1[N+](=O)[O-])N1CCCCC1
Isomeric Smiles
c1(c([N+](=O)[O-])ccc(c1)N1CCCCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9793322
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.04320409
LogD (pH = 7.4)
-0.9483491
Log P
2.529223
Molar Refractivity
67.2095
Polarizability
24.217104
Polar Surface Area
86.36
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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