Molecule

ID:85463

General Information
Structure
Molecular Formula
C₁₈H₁₆ClNO₂
Molecular Mass
313.77814
Exact Mass
313.08695644
Charge
0
InChI
InChI=1S/C18H16NO2.ClH/c1-21-18(20)16-8-6-14(7-9-16)12-19-11-10-15-4-2-3-5-17(15)13-19;/h2-11,13H,12H2,1H3;1H/q+1;/p-1
InChIKey
WAYRZQQJNFDJET-UHFFFAOYSA-M
Canonic Smiles
COC(=O)c1ccc(cc1)C[n+]1ccc2c(c1)cccc2.[Cl-]
Isomeric Smiles
[n+]1(ccc2ccccc2c1)Cc1ccc(cc1)C(=O)OC.[Cl-]
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-0.47036815
LogD (pH = 7.4)
-0.47036815
Log P
-0.47036815
Molar Refractivity
83.1446
Polarizability
32.99704
Polar Surface Area
30.18
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
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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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