Molecule

ID:62277

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅Cl₂N₅
Molecular Mass
300.187
Exact Mass
299.07045087
Charge
0
InChI
InChI=1S/C12H14ClN5.ClH/c13-11-3-1-10(2-4-11)12-15-17-18(16-12)8-9-5-6-14-7-9;/h1-4,9,14H,5-8H2;1H
InChIKey
CIYAAYQLDMDEIZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1nnn(n1)CC1CNCC1.Cl
Isomeric Smiles
n1c(nnn1CC1CNCC1)c1ccc(cc1)Cl.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.9353749
LogD (pH = 7.4)
-0.8155448
Log P
2.4319613
Molar Refractivity
93.7156
Polarizability
27.459747
Polar Surface Area
55.63
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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