Molecule

ID:123823

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉Cl₂N₃O
Molecular Mass
340.24756
Exact Mass
339.0905176
Charge
0
InChI
InChI=1S/C16H17N3O.2ClH/c17-13-6-7-15-14(10-13)18-16(11-20)19(15)9-8-12-4-2-1-3-5-12;;/h1-7,10,20H,8-9,11,17H2;2*1H
InChIKey
XELPYHIMNJRNSI-UHFFFAOYSA-N
Canonic Smiles
OCc1nc2c(n1CCc1ccccc1)ccc(c2)N.Cl.Cl
Isomeric Smiles
n1(c(nc2c1ccc(c2)N)CO)CCc1ccccc1.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.994528
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3288971
LogD (pH = 7.4)
1.9523047
Log P
1.9732051
Molar Refractivity
80.0761
Polarizability
31.385698
Polar Surface Area
64.07
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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