Molecule

ID:24144

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈Cl₂N₄O
Molecular Mass
317.21422
Exact Mass
316.08576658
Charge
0
InChI
InChI=1S/C13H16N4O.2ClH/c18-13-10-3-1-2-4-11(10)15-12(16-13)9-17-7-5-14-6-8-17;;/h1-4,14H,5-9H2,(H,15,16,18);2*1H
InChIKey
HSYHNDRIZRDSIV-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(CN2CCNCC2)nc2c1cccc2.Cl.Cl
Isomeric Smiles
c12c(c(=O)[nH]c(n1)CN1CCNCC1)cccc2.Cl.Cl
Calculated Properties
JChem
Acid pKa
9.790592
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.9840279
LogD (pH = 7.4)
-1.6642104
Log P
-0.35416278
Molar Refractivity
71.5743
Polarizability
26.51112
Polar Surface Area
56.73
Rotatable Bonds
2
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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