Molecule

ID:124408

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁Cl₃N₄
Molecular Mass
327.68094
Exact Mass
326.08317973
Charge
0
InChI
InChI=1S/C12H18N4.3ClH/c1-15(2)6-3-7-16-9-14-11-8-10(13)4-5-12(11)16;;;/h4-5,8-9H,3,6-7,13H2,1-2H3;3*1H
InChIKey
LNNUXPGQPSASEI-UHFFFAOYSA-N
Canonic Smiles
CN(CCCn1cnc2c1ccc(c2)N)C.Cl.Cl.Cl
Isomeric Smiles
n1c2c(n(c1)CCCN(C)C)ccc(c2)N.Cl.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.5562923
LogD (pH = 7.4)
-1.6661073
Log P
0.73285836
Molar Refractivity
67.4501
Polarizability
26.469728
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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