Molecule

ID:87690

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₉Cl₃N₄O
Molecular Mass
329.65376
Exact Mass
328.06244429
Charge
0
InChI
InChI=1S/C11H16N4O.3ClH/c16-11(9-15-6-4-12-5-7-15)14-10-2-1-3-13-8-10;;;/h1-3,8,12H,4-7,9H2,(H,14,16);3*1H
InChIKey
OHFKZVYUOFJUSL-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccnc1)CN1CCNCC1.Cl.Cl.Cl
Isomeric Smiles
N1(CCNCC1)CC(=O)Nc1cnccc1.Cl.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.199429
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.6988146
LogD (pH = 7.4)
-2.1701784
Log P
-0.6511461
Molar Refractivity
62.9485
Polarizability
24.000483
Polar Surface Area
57.26
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