Molecule

ID:34023

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂Cl₂N₂
Molecular Mass
231.12168
Exact Mass
230.03775375
Charge
0
InChI
InChI=1S/C10H11ClN2.ClH/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10;/h1-2,5-6,13H,3-4,12H2;1H
InChIKey
PBANXRNIXGEHPZ-UHFFFAOYSA-N
Canonic Smiles
NCCc1c[nH]c2c1cc(Cl)cc2.Cl
Isomeric Smiles
c1(ccc2c(c1)c(c[nH]2)CCN)Cl.Cl
Calculated Properties
JChem
Acid pKa
17.055782
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-0.9158608
LogD (pH = 7.4)
-0.16246983
Log P
2.0904822
Molar Refractivity
55.1777
Polarizability
22.54476
Polar Surface Area
41.81
Rotatable Bonds
2
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