Molecule

ID:48343

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClN₃
Molecular Mass
185.65398
Exact Mass
185.07197508
Charge
0
InChI
InChI=1S/C8H12ClN3/c1-3-12(4-2)8-5-7(9)10-6-11-8/h5-6H,3-4H2,1-2H3
InChIKey
RMAAMMALNLYICW-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ncnc(c1)Cl)CC
Isomeric Smiles
c1(cc(ncn1)Cl)N(CC)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2891057
LogD (pH = 7.4)
2.2900624
Log P
2.2900746
Molar Refractivity
52.8277
Polarizability
18.99086
Polar Surface Area
29.02
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