Molecule

ID:36798

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃Cl₂N₃O
Molecular Mass
298.16782
Exact Mass
297.04356741
Charge
0
InChI
InChI=1S/C13H13Cl2N3O/c14-11-2-1-10(9-12(11)15)17-5-7-18(8-6-17)13(19)3-4-16/h1-2,9H,3,5-8H2
InChIKey
VHTIPTMYBBZXJQ-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)N1CCN(CC1)c1ccc(c(c1)Cl)Cl
Isomeric Smiles
c1cc(cc(c1Cl)Cl)N1CCN(C(=O)CC#N)CC1
Calculated Properties
JChem
Acid pKa
12.433353
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3135543
LogD (pH = 7.4)
2.313566
Log P
2.3135703
Molar Refractivity
75.7409
Polarizability
28.516418
Polar Surface Area
47.34
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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