Molecule

ID:25480

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂ClNO₃
Molecular Mass
313.73508
Exact Mass
313.05057093
Charge
0
InChI
InChI=1S/C17H12ClNO3/c1-22-16-5-3-2-4-11(16)15-9-13(17(20)21)12-8-10(18)6-7-14(12)19-15/h2-9H,1H3,(H,20,21)
InChIKey
DJOFGJZYTDFRFZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1nc2ccc(cc2c(c1)C(=O)O)Cl
Isomeric Smiles
c1(nc2c(c(c1)C(=O)O)cc(cc2)Cl)c1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
3.5548573
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3288126
LogD (pH = 7.4)
0.9095861
Log P
4.2679324
Molar Refractivity
83.2677
Polarizability
34.611313
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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