Molecule

ID:120584

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀ClN₃O
Molecular Mass
329.8239
Exact Mass
329.12948996
Charge
0
InChI
InChI=1S/C18H20ClN3O/c1-13-4-2-3-5-15(13)18(23)22-10-8-21(9-11-22)17-7-6-14(20)12-16(17)19/h2-7,12H,8-11,20H2,1H3
InChIKey
LVLZNWOFMMCTAT-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)Cl)N1CCN(CC1)C(=O)c1ccccc1C
Isomeric Smiles
C(=O)(N1CCN(c2c(cc(cc2)N)Cl)CC1)c1c(C)cccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1739836
LogD (pH = 7.4)
3.2962112
Log P
3.2980182
Molar Refractivity
96.0248
Polarizability
35.305008
Polar Surface Area
49.57
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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