Molecule

ID:62713

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)11-8-14-6-7-15(11)9-10-4-2-1-3-5-10;;/h1-5,11,14H,6-9H2,(H2,13,16);2*1H
InChIKey
KPDQJRZKHRLPKB-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1CNCCN1Cc1ccccc1.Cl.Cl
Isomeric Smiles
N1(C(C(=O)N)CNCC1)Cc1ccccc1.Cl.Cl
Calculated Properties
JChem
Acid pKa
16.272268
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.5432942
LogD (pH = 7.4)
-0.85849375
Log P
0.2617112
Molar Refractivity
63.0082
Polarizability
24.908646
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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