Molecule

ID:122718

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₄
Molecular Mass
218.29812
Exact Mass
218.1531466
Charge
0
InChI
InChI=1S/C12H18N4/c1-16(2)9-5-8-13-12-14-10-6-3-4-7-11(10)15-12/h3-4,6-7H,5,8-9H2,1-2H3,(H2,13,14,15)
InChIKey
AHVLSCXTMGXAJB-UHFFFAOYSA-N
Canonic Smiles
CN(CCCNc1nc2c([nH]1)cccc2)C
Isomeric Smiles
c1(nc2c([nH]1)cccc2)NCCCN(C)C
Calculated Properties
JChem
Acid pKa
12.432265
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.0261796
LogD (pH = 7.4)
-0.626763
Log P
1.4951364
Molar Refractivity
67.5201
Polarizability
26.55392
Polar Surface Area
43.95
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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