Molecule

ID:124158

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇Cl₂N₃O
Molecular Mass
278.17818
Exact Mass
277.07486754
Charge
0
InChI
InChI=1S/C11H15N3O.2ClH/c1-7(15)2-5-11-13-9-4-3-8(12)6-10(9)14-11;;/h3-4,6-7,15H,2,5,12H2,1H3,(H,13,14);2*1H
InChIKey
MHMWIKFJJIDMIU-UHFFFAOYSA-N
Canonic Smiles
CC(CCc1nc2c([nH]1)ccc(c2)N)O.Cl.Cl
Isomeric Smiles
n1c([nH]c2c1cc(N)cc2)CCC(O)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.478605
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.6804504
LogD (pH = 7.4)
0.25788617
Log P
0.6786437
Molar Refractivity
59.685
Polarizability
23.688665
Polar Surface Area
74.93
Rotatable Bonds
3
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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