Molecule

ID:79761

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉ClN₂O₂
Molecular Mass
318.79796
Exact Mass
318.11350554
Charge
0
InChI
InChI=1S/C17H19N2O2.ClH/c1-18(2)15-8-11-19(12-9-15)13-10-17(20)14-4-6-16(21-3)7-5-14;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKey
CNXUSCYFGWEDRB-UHFFFAOYSA-M
Canonic Smiles
COc1ccc(cc1)C(=O)/C=C/[n+]1ccc(cc1)N(C)C.[Cl-]
Isomeric Smiles
[n+]1(ccc(cc1)N(C)C)/C=C/C(=O)c1ccc(cc1)OC.[Cl-]
Calculated Properties
JChem
Acid pKa
12.998115
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-1.5523895
LogD (pH = 7.4)
-1.5523704
Log P
-1.5523705
Molar Refractivity
85.7732
Polarizability
32.0187
Polar Surface Area
33.42
Rotatable Bonds
5
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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