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Chemical ID: 5267975
Chemical ID:
5267975
Name [?]:
6-benzyloxy-2-(4-pyridylmethylene)benzofuran-3-one
SMILES [?]:
c1ccc(cc1)COc2ccc3c(c2)OC(=Cc4ccncc4)C3=O
InChi [?]:
InChI=1/C21H15NO3/c23-21-18-7-6-17(24-14-16-4-2-1-3-5-16)13-19(18)25-20(21)12-15-8-10-22-11-9-15/h1-13H,14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,10,11,19,23,20,22,17,14,7,18,4,9,12,13,16,24,21,25,8,15/E:(2,3)(4,5)(8,9)(10,11)/rA:25nCCCCCCCOCCCCCCOCCCCCNCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s12s16;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15NO3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.6512 |
Area: | 547.031 |
Solvation: | -4.02458 |
Coulombic: | -30.9942 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 329.349 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.0 |
LogP (Chemaxon): | 3.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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