Chemical ID: 5272427

CCC(=O)Oc1ccc2c(c1)OC(=Cc3ccncc3)C2=O
Chemical ID:
5272427
Name [?]:
[3-oxo-2-(4-pyridylmethylene)benzofuran-6-yl] propanoate
SMILES [?]:
CCC(=O)Oc1ccc2c(c1)OC(=Cc3ccncc3)C2=O
InChi [?]:
InChI=1/C17H13NO4/c1-2-16(19)21-12-3-4-13-14(10-12)22-15(17(13)20)9-11-5-7-18-8-6-11/h3-10H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,8,16,20,17,19,14,11,15,6,9,10,13,3,21,18,4,22,5,12/E:(5,6)(7,8)/rA:22nCCCOOCCCCCCOCCCCCNCCCO/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s9s13;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13NO4
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:9.14106
Area:500.466
Solvation:-3.3706
Coulombic:-39.3262
Bond Count [?]
All:24
Single:15
Double:9
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:295.289
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.42
LogP (Chemaxon):2.15

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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