Molecule
ID:121453
General Information
Molecular Formula
C₁₇H₁₆ClNO₆
Molecular Mass
365.76504
Exact Mass
365.06661492
Charge
0
InChI
InChI=1S/C17H16ClNO6/c1-23-11-6-12(24-2)9(5-8(11)18)19-7-17-4-3-10(25-17)13(16(21)22)14(17)15(19)20/h3-6,10,13-14H,7H2,1-2H3,(H,21,22)
InChIKey
AFQKCAKHRSIRMH-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)c(cc1N1CC23C(C1=O)C(C(O2)C=C3)C(=O)O)Cl
Isomeric Smiles
N1(C(=O)C2C3(OC(C2C(=O)O)C=C3)C1)c1cc(c(cc1OC)OC)Cl
Calculated Properties
JChem
Acid pKa
3.5448406
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.8463363
LogD (pH = 7.4)
-2.2593133
Log P
1.1021895
Molar Refractivity
87.4603
Polarizability
33.978718
Polar Surface Area
85.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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