Molecule

ID:124409

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₃Cl₃N₄
Molecular Mass
341.70752
Exact Mass
340.0988298
Charge
0
InChI
InChI=1S/C13H20N4.3ClH/c1-10-15-12-9-11(14)5-6-13(12)17(10)8-4-7-16(2)3;;;/h5-6,9H,4,7-8,14H2,1-3H3;3*1H
InChIKey
VGZHWGZOXWKBBX-UHFFFAOYSA-N
Canonic Smiles
CN(CCCn1c(C)nc2c1ccc(c2)N)C.Cl.Cl.Cl
Isomeric Smiles
n1c(n(c2c1cc(cc2)N)CCCN(C)C)C.Cl.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.9204044
LogD (pH = 7.4)
-1.8115157
Log P
0.8559231
Molar Refractivity
71.8908
Polarizability
28.233437
Polar Surface Area
47.08
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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