Molecule

ID:55248

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃Cl₂N₃O₂
Molecular Mass
384.30012
Exact Mass
383.11673235
Charge
0
InChI
InChI=1S/C18H21N3O2.2ClH/c22-18(14-21-12-10-19-11-13-21)20-15-6-8-17(9-7-15)23-16-4-2-1-3-5-16;;/h1-9,19H,10-14H2,(H,20,22);2*1H
InChIKey
JUFGATHGCMHFBC-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)Oc1ccccc1)CN1CCNCC1.Cl.Cl
Isomeric Smiles
C(=O)(Nc1ccc(Oc2ccccc2)cc1)CN1CCNCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.853469
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.9534822
LogD (pH = 7.4)
0.5474444
Log P
2.0668135
Molar Refractivity
91.3462
Polarizability
35.229733
Polar Surface Area
53.6
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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