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Chemical ID: 4530308

COc1ccc(cc1)C(=O)C(c2ccccc2)OC(=O)c3ccncc3

Chemical ID:

4530308

Name [?]:

[2-(4-methoxyphenyl)-2-oxo-1-phenyl-ethyl] pyridine-4-carboxylate

SMILES [?]:

COc1ccc(cc1)C(=O)C(c2ccccc2)OC(=O)c3ccncc3

InChi [?]:

InChI=1/C21H17NO4/c1-25-18-9-7-15(8-10-18)19(23)20(16-5-3-2-4-6-16)26-21(24)17-11-13-22-14-12-17/h2-14,20H,1H3

InChi Info:

AuxInfo=1/0/N:1,15,14,16,13,17,5,7,4,8,22,26,23,25,6,12,21,3,9,11,19,24,10,20,2,18/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:26cCOCCCCCCCOCCCCCCCOCOCCCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s11;s18;d19;s19;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₇NO₄
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	1

ZAP Information [?]

Total:	9.39731
Area:	564.247
Solvation:	-4.70886
Coulombic:	-42.2126

Bond Count [?]

All:	28
Single:	17
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	347.364
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.52
LogP (Chemaxon):	3.07

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value