Molecule

ID:19622

General Information
Structure
Molecular Formula
C₁₆H₁₈ClNO
Molecular Mass
275.77322
Exact Mass
275.10769188
Charge
0
InChI
InChI=1S/C16H18ClNO/c1-3-11(2)12-7-9-13(10-8-12)19-16-14(17)5-4-6-15(16)18/h4-11H,3,18H2,1-2H3
InChIKey
CAISFXOOUVJHER-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(cc1)Oc1c(N)cccc1Cl)C
Isomeric Smiles
c1(Oc2ccc(cc2)C(CC)C)c(N)cccc1Cl
Calculated Properties
JChem
Acid pKa
19.968235
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.937803
LogD (pH = 7.4)
4.9382243
Log P
4.9382296
Molar Refractivity
80.5958
Polarizability
30.97226
Polar Surface Area
35.25
Rotatable Bonds
4
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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