Molecule

ID:31673

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉Cl₂N₃O
Molecular Mass
292.20476
Exact Mass
291.0905176
Charge
0
InChI
InChI=1S/C12H17N3O.2ClH/c13-12(16)11-3-1-2-10(8-11)9-15-6-4-14-5-7-15;;/h1-3,8,14H,4-7,9H2,(H2,13,16);2*1H
InChIKey
YWNGGWCCHYBIRU-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cccc(c1)CN1CCNCC1.Cl.Cl
Isomeric Smiles
C(=O)(c1cc(CN2CCNCC2)ccc1)N.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.442905
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.9027
LogD (pH = 7.4)
-1.5845318
Log P
0.22935452
Molar Refractivity
64.4345
Polarizability
24.686537
Polar Surface Area
58.36
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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