Molecule

ID:25146

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇Cl₂N₃O
Molecular Mass
278.17818
Exact Mass
277.07486754
Charge
0
InChI
InChI=1S/C11H15N3O.2ClH/c1-15-8-4-5-9-10(7-8)14-11(13-9)3-2-6-12;;/h4-5,7H,2-3,6,12H2,1H3,(H,13,14);2*1H
InChIKey
YEVVREQNVKOJKN-UHFFFAOYSA-N
Canonic Smiles
NCCCc1nc2c([nH]1)ccc(c2)OC.Cl.Cl
Isomeric Smiles
n1c2c([nH]c1CCCN)ccc(c2)OC.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.872291
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.173335
LogD (pH = 7.4)
-1.7330942
Log P
0.8264416
Molar Refractivity
58.6865
Polarizability
24.14838
Polar Surface Area
63.93
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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