Molecule

ID:73905

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₃Cl₃N₄O₃
Molecular Mass
365.68432
Exact Mass
364.08357366
Charge
0
InChI
InChI=1S/C11H16N4O.3ClH.2H2O/c16-11(9-15-7-5-12-6-8-15)14-10-3-1-2-4-13-10;;;;;/h1-4,12H,5-9H2,(H,13,14,16);3*1H;2*1H2
InChIKey
XKDIMFGXFMTPTO-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccn1)CN1CCNCC1.O.O.Cl.Cl.Cl
Isomeric Smiles
n1c(cccc1)NC(=O)CN1CCNCC1.Cl.Cl.Cl.O.O
Calculated Properties
JChem
Acid pKa
11.835794
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.0785146
LogD (pH = 7.4)
-1.5753148
Log P
-0.056688584
Molar Refractivity
63.262
Polarizability
24.003124
Polar Surface Area
57.26
Rotatable Bonds
3
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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