Molecule

ID:41112

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂ClFN₂O
Molecular Mass
302.7306832
Exact Mass
302.06221891
Charge
0
InChI
InChI=1S/C16H12ClFN2O/c17-14-5-2-6-15(18)13(14)10-21-12-4-1-3-11(9-12)16-7-8-19-20-16/h1-9H,10H2,(H,19,20)
InChIKey
VNOSYSKGIXGACZ-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1COc1cccc(c1)c1cc[nH]n1)Cl
Isomeric Smiles
c1(COc2cc(c3n[nH]cc3)ccc2)c(F)cccc1Cl
Calculated Properties
JChem
Acid pKa
14.781715
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.623898
LogD (pH = 7.4)
4.624052
Log P
4.624054
Molar Refractivity
80.6066
Polarizability
31.710869
Polar Surface Area
37.91
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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