Molecule

ID:117483

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClN₄
Molecular Mass
198.65274
Exact Mass
198.06722405
Charge
0
InChI
InChI=1S/C8H11ClN4/c9-7-1-2-8(12-11-7)13-5-3-10-4-6-13/h1-2,10H,3-6H2
InChIKey
DXPPQFXYIZTQCV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)N1CCNCC1
Isomeric Smiles
n1c(N2CCNCC2)ccc(n1)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.1702988
LogD (pH = 7.4)
-0.5811393
Log P
0.76659834
Molar Refractivity
55.128
Polarizability
19.813818
Polar Surface Area
41.05
Rotatable Bonds
1
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