Molecule

ID:41522

General Information
Structure
Molecular Formula
C₁₂H₁₄N₂O₃
Molecular Mass
234.25116
Exact Mass
234.10044232
Charge
0
InChI
InChI=1S/C12H14N2O3/c15-9-10-4-5-11(12(8-10)14(16)17)13-6-2-1-3-7-13/h4-5,8-9H,1-3,6-7H2
InChIKey
BNNMEAFYZHALEC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)[N+](=O)[O-])N1CCCCC1
Isomeric Smiles
c1(cc(ccc1N1CCCCC1)C=O)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.5841393
LogD (pH = 7.4)
2.5841422
Log P
2.5841424
Molar Refractivity
65.5331
Polarizability
23.731075
Polar Surface Area
63.45
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