Molecule

ID:31547

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇Cl₂N₃O₂
Molecular Mass
294.17758
Exact Mass
293.06978216
Charge
0
InChI
InChI=1S/C11H15N3O2.2ClH/c12-8-2-3-10-9(6-8)13-11(7-16)14(10)4-1-5-15;;/h2-3,6,15-16H,1,4-5,7,12H2;2*1H
InChIKey
KOCJVIJZQWXBLU-UHFFFAOYSA-N
Canonic Smiles
OCCCn1c(CO)nc2c1ccc(c2)N.Cl.Cl
Isomeric Smiles
n1c(n(c2c1cc(cc2)N)CCCO)CO.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.989667
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.3156317
LogD (pH = 7.4)
-0.6910595
Log P
-0.6700715
Molar Refractivity
61.8662
Polarizability
24.295
Polar Surface Area
84.3
Rotatable Bonds
4
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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