Molecule

ID:81489

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈ClN₃O₃
Molecular Mass
335.78542
Exact Mass
335.10366913
Charge
0
InChI
InChI=1S/C16H18ClN3O3/c17-14-8-7-12(11-15(14)20(22)23)16(21)19(10-4-9-18)13-5-2-1-3-6-13/h7-8,11,13H,1-6,10H2
InChIKey
GRLTZOZSRZALSR-UHFFFAOYSA-N
Canonic Smiles
N#CCCN(C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)C1CCCCC1
Isomeric Smiles
[N+](=O)(c1cc(ccc1Cl)C(=O)N(C1CCCCC1)CCC#N)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.3874805
LogD (pH = 7.4)
3.3874824
Log P
3.3874826
Molar Refractivity
87.8368
Polarizability
32.700863
Polar Surface Area
89.92
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