Molecule

ID:16145

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅Cl₂N₃O₂
Molecular Mass
292.1617
Exact Mass
291.0541321
Charge
0
InChI
InChI=1S/C11H13N3O2.2ClH/c12-7-4-5-8-9(6-7)14-10(13-8)2-1-3-11(15)16;;/h4-6H,1-3,12H2,(H,13,14)(H,15,16);2*1H
InChIKey
AEFTWVQPPQDSNU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1nc2c([nH]1)ccc(c2)N.Cl.Cl
Isomeric Smiles
n1c([nH]c2c1cc(N)cc2)CCCC(=O)O.Cl.Cl
Calculated Properties
JChem
Acid pKa
4.325573
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.7895166
LogD (pH = 7.4)
-1.3939544
Log P
-0.8331675
Molar Refractivity
59.6039
Polarizability
23.649889
Polar Surface Area
92.0
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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