Molecule

ID:80230

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₄O₂
Molecular Mass
280.71022
Exact Mass
280.07270336
Charge
0
InChI
InChI=1S/C12H13ClN4O2/c1-9-11(17(18)19)12(14-8-7-13)16(15-9)10-5-3-2-4-6-10/h2-6,14H,7-8H2,1H3
InChIKey
BNLRKWDWJRYSFV-UHFFFAOYSA-N
Canonic Smiles
ClCCNc1c([N+](=O)[O-])c(nn1c1ccccc1)C
Isomeric Smiles
n1(c2ccccc2)c(c(c(n1)C)[N+](=O)[O-])NCCCl
Calculated Properties
JChem
Acid pKa
18.268206
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0067623
LogD (pH = 7.4)
3.006975
Log P
3.0069776
Molar Refractivity
75.1263
Polarizability
27.71813
Polar Surface Area
75.67
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
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
Bioactivity
Navigation