Molecule

ID:53640

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉Cl₂N₃O
Molecular Mass
340.24756
Exact Mass
339.0905176
Charge
0
InChI
InChI=1S/C16H18ClN3O.ClH/c1-21-14-10-12-13(9-11(14)17)20-8-2-3-15(20)16(19-12)4-6-18-7-5-16;/h2-3,8-10,18-19H,4-7H2,1H3;1H
InChIKey
KMMZPNGHIYOUIH-UHFFFAOYSA-N
Canonic Smiles
COc1cc2NC3(CCNCC3)c3n(c2cc1Cl)ccc3.Cl
Isomeric Smiles
n12c(C3(Nc4c1cc(c(c4)OC)Cl)CCNCC3)ccc2.Cl
Calculated Properties
JChem
Acid pKa
15.7428665
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.2650096
LogD (pH = 7.4)
-1.0458362
Log P
1.2456
Molar Refractivity
95.7503
Polarizability
33.106632
Polar Surface Area
38.22
Rotatable Bonds
1
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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