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Chemical ID: 4926169
Chemical ID:
4926169
Name [?]:
[2-[(4-hydroxyphenyl)methylene]-3-oxo-benzofuran-6-yl] acetate
SMILES [?]:
CC(=O)Oc1ccc2c(c1)OC(=Cc3ccc(cc3)O)C2=O
InChi [?]:
InChI=1/C17H12O5/c1-10(18)21-13-6-7-14-15(9-13)22-16(17(14)20)8-11-2-4-12(19)5-3-11/h2-9,19H,1H3
InChi Info:
AuxInfo=1/0/N:1,15,19,16,18,6,7,13,10,2,14,17,5,8,9,12,21,3,20,22,4,11/E:(2,3)(4,5)/rA:22nCCOOCCCCCCOCCCCCCCCOCO/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s8s12;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12O5 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.63037 |
Area: | 496.646 |
Solvation: | -3.78579 |
Coulombic: | -50.9344 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 296.274 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.01 |
LogP (Chemaxon): | 2.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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