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Chemical ID: 5268497
Chemical ID:
5268497
Name [?]:
[3-oxo-2-(4-pyridylmethylene)benzofuran-6-yl] benzoate
SMILES [?]:
c1ccc(cc1)C(=O)Oc2ccc3c(c2)OC(=Cc4ccncc4)C3=O
InChi [?]:
InChI=1/C21H13NO4/c23-20-17-7-6-16(25-21(24)15-4-2-1-3-5-15)13-18(17)26-19(20)12-14-8-10-22-11-9-14/h1-13H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,11,12,20,24,21,23,18,15,19,4,10,13,14,17,25,7,22,26,8,9,16/E:(2,3)(4,5)(8,9)(10,11)/rA:26nCCCCCCCOOCCCCCCOCCCCCNCCCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s13s17;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H13NO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8058 |
Area: | 561.795 |
Solvation: | -3.23902 |
Coulombic: | -43.0159 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 343.332 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.88 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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