Molecule

ID:79759

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉ClN₂O
Molecular Mass
302.79856
Exact Mass
302.11859092
Charge
0
InChI
InChI=1S/C17H19N2O.ClH/c1-14-4-6-15(7-5-14)17(20)10-13-19-11-8-16(9-12-19)18(2)3;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKey
VBEWMQFKNLSRJU-UHFFFAOYSA-M
Canonic Smiles
Cc1ccc(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)C.[Cl-]
Calculated Properties
JChem
Acid pKa
12.959792
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.8812968
LogD (pH = 7.4)
-0.88127756
Log P
-0.8812779
Molar Refractivity
84.3512
Polarizability
31.285557
Polar Surface Area
24.19
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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