Molecule

ID:79751

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆ClNO
Molecular Mass
273.75734
Exact Mass
273.09204182
Charge
0
InChI
InChI=1S/C16H16NO.ClH/c1-13-5-7-15(8-6-13)16(18)9-11-17-10-3-4-14(2)12-17;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKey
UPCFJDXXOOYITQ-UHFFFAOYSA-M
Canonic Smiles
Cc1ccc(cc1)C(=O)/C=C/[n+]1cccc(c1)C.[Cl-]
Isomeric Smiles
[n+]1(cc(ccc1)C)/C=C/C(=O)c1ccc(cc1)C.[Cl-]
Calculated Properties
JChem
Acid pKa
12.839823
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-0.47590038
LogD (pH = 7.4)
-0.4759005
Log P
-0.47590038
Molar Refractivity
74.9638
Polarizability
28.247253
Polar Surface Area
20.95
Rotatable Bonds
3
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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