Molecule

ID:51787

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₆ClN₃O
Molecular Mass
373.83494
Exact Mass
373.09818983
Charge
0
InChI
InChI=1S/C22H16ClN3O/c1-14-7-17(13-25)8-15(2)22(14)27-21-10-18(23)9-20(11-21)26-19-5-3-16(12-24)4-6-19/h3-11,26H,1-2H3
InChIKey
GOFGCEQUUWDIAH-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)Nc1cc(Cl)cc(c1)Oc1c(C)cc(cc1C)C#N
Isomeric Smiles
c1(c(cc(C#N)cc1C)C)Oc1cc(Nc2ccc(C#N)cc2)cc(c1)Cl
Calculated Properties
JChem
Acid pKa
17.341635
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
6.2565384
LogD (pH = 7.4)
6.2565384
Log P
6.2565384
Molar Refractivity
107.1154
Polarizability
40.441998
Polar Surface Area
68.84
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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