Molecule

ID:30672

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉Cl₂N₃O₂
Molecular Mass
356.24696
Exact Mass
355.08543222
Charge
0
InChI
InChI=1S/C16H17N3O2.2ClH/c17-12-5-7-14(8-6-12)21-10-13(20)9-19-11-18-15-3-1-2-4-16(15)19;;/h1-8,11,13,20H,9-10,17H2;2*1H
InChIKey
JJTHAJHCTOHQSU-UHFFFAOYSA-N
Canonic Smiles
OC(Cn1cnc2c1cccc2)COc1ccc(cc1)N.Cl.Cl
Isomeric Smiles
n1(cnc2c1cccc2)CC(COc1ccc(N)cc1)O.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.979173
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2527336
LogD (pH = 7.4)
1.6601777
Log P
1.6679688
Molar Refractivity
81.0803
Polarizability
32.12525
Polar Surface Area
73.3
Rotatable Bonds
5
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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