Molecule

ID:25541

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄ClNO₃
Molecular Mass
327.76166
Exact Mass
327.06622099
Charge
0
InChI
InChI=1S/C18H14ClNO3/c1-10-15(19)8-7-13-14(18(21)22)9-16(20-17(10)13)11-3-5-12(23-2)6-4-11/h3-9H,1-2H3,(H,21,22)
InChIKey
BEFGVWSNEYUJDH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl
Isomeric Smiles
c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.5805745
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.8654711
LogD (pH = 7.4)
1.4310126
Log P
4.781354
Molar Refractivity
88.3089
Polarizability
36.374508
Polar Surface Area
59.42
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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