Molecule
ID:121511
General Information
Molecular Formula
C₁₂H₁₃ClN₄O₃
Molecular Mass
296.70962
Exact Mass
296.06761798
Charge
0
InChI
InChI=1S/C12H13ClN4O3/c13-8-7-9(16-5-3-1-2-4-6-16)12(17(18)19)11-10(8)14-20-15-11/h7H,1-6H2
InChIKey
KCAQWGCPKOACRC-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(N2CCCCCC2)c(c2c1non2)[N+](=O)[O-]
Isomeric Smiles
c1(c2c(c(cc1N1CCCCCC1)Cl)non2)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.270274
LogD (pH = 7.4)
3.270276
Log P
3.270276
Molar Refractivity
75.4359
Polarizability
28.300962
Polar Surface Area
87.98
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
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
Loading...
Bioactivity
Loading...