Molecule

ID:42028

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂ClNO₅
Molecular Mass
321.71248
Exact Mass
321.04040017
Charge
0
InChI
InChI=1S/C15H12ClNO5/c1-8-11(14(19)21-2)7-12(15(20)22-8)17-13(18)9-4-3-5-10(16)6-9/h3-7H,1-2H3,(H,17,18)
InChIKey
XLWLBIBELMERLK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(NC(=O)c2cccc(c2)Cl)c(=O)oc1C
Isomeric Smiles
c1(cc(c(=O)oc1C)NC(=O)c1cc(Cl)ccc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
12.697544
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.155437
LogD (pH = 7.4)
2.155435
Log P
2.155437
Molar Refractivity
81.2269
Polarizability
30.20296
Polar Surface Area
81.7
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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