Molecule

ID:45605

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅Cl₂N₃O
Molecular Mass
276.1623
Exact Mass
275.05921748
Charge
0
InChI
InChI=1S/C11H14ClN3O.ClH/c12-8-1-6-14-10(7-8)11(16)15-9-2-4-13-5-3-9;/h1,6-7,9,13H,2-5H2,(H,15,16);1H
InChIKey
MCRUBBXCAWGBDO-UHFFFAOYSA-N
Canonic Smiles
O=C(c1nccc(c1)Cl)NC1CCNCC1.Cl
Isomeric Smiles
C(=O)(c1cc(ccn1)Cl)NC1CCNCC1.Cl
Calculated Properties
JChem
Acid pKa
14.282634
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.7566612
LogD (pH = 7.4)
-2.07234
Log P
0.46354294
Molar Refractivity
62.4654
Polarizability
24.175966
Polar Surface Area
54.02
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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