Molecule

ID:79760

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁ClN₂O
Molecular Mass
316.82514
Exact Mass
316.13424098
Charge
0
InChI
InChI=1S/C18H21N2O.ClH/c1-4-15-5-7-16(8-6-15)18(21)11-14-20-12-9-17(10-13-20)19(2)3;/h5-14H,4H2,1-3H3;1H/q+1;/p-1
InChIKey
BAILWHZKODPBPZ-UHFFFAOYSA-M
Canonic Smiles
CCc1ccc(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)CC.[Cl-]
Calculated Properties
JChem
Acid pKa
12.947309
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.43672818
LogD (pH = 7.4)
-0.4367091
Log P
-0.43670923
Molar Refractivity
88.9522
Polarizability
33.13052
Polar Surface Area
24.19
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
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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