Molecule

ID:55486

General Information
Structure
Molecular Formula
C₇H₁₃Cl₂N₃
Molecular Mass
210.10422
Exact Mass
209.04865279
Charge
0
InChI
InChI=1S/C7H11N3.2ClH/c1-2-6(8-4-1)7-3-5-9-10-7;;/h3,5-6,8H,1-2,4H2,(H,9,10);2*1H
InChIKey
XWROSQRQLJYJCY-UHFFFAOYSA-N
Canonic Smiles
C1CNC(C1)c1ccn[nH]1.Cl.Cl
Isomeric Smiles
c1cn[nH]c1C1NCCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.3786125
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.6022012
LogD (pH = 7.4)
-1.356389
Log P
0.53500426
Molar Refractivity
39.7575
Polarizability
15.294485
Polar Surface Area
40.71
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