Molecule

ID:41791

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN₃
Molecular Mass
197.66468
Exact Mass
197.07197508
Charge
0
InChI
InChI=1S/C9H12ClN3/c10-8-2-1-3-9(12-8)13-6-4-11-5-7-13/h1-3,11H,4-7H2
InChIKey
KQFRTJUIRPBBAB-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(n1)N1CCNCC1
Isomeric Smiles
n1c(N2CCNCC2)cccc1Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.212981
LogD (pH = 7.4)
0.35545158
Log P
1.7463683
Molar Refractivity
55.2647
Polarizability
20.666702
Polar Surface Area
28.16
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