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Chemical ID: 5272427
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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