Molecule

ID:33997

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅ClN₄O₂
Molecular Mass
342.7796
Exact Mass
342.08835342
Charge
0
InChI
InChI=1S/C17H15ClN4O2/c18-14-1-3-15(4-2-14)20-7-9-21(10-8-20)17-6-5-16(22(23)24)11-13(17)12-19/h1-6,11H,7-10H2
InChIKey
FUGYRFZNEYAQEW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1N1CCN(CC1)c1ccc(cc1)Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(N2CCN(c3ccc(cc3)Cl)CC2)cc1)C#N)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.219244
LogD (pH = 7.4)
4.2196493
Log P
4.2196546
Molar Refractivity
94.8863
Polarizability
34.41387
Polar Surface Area
76.09
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