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Chemical ID: 5580145
Chemical ID:
5580145
Name [?]:
3-(4-chlorophenyl)-1-(6-hydroxy-4-methoxy-benzofuran-5-yl)-prop-2-en-1-one
SMILES [?]:
COc1c2ccoc2cc(c1C(=O)C=Cc3ccc(cc3)Cl)O
InChi [?]:
InChI=1/C18H13ClO4/c1-22-18-13-8-9-23-16(13)10-15(21)17(18)14(20)7-4-11-2-5-12(19)6-3-11/h2-10,21H,1H3
InChi Info:
AuxInfo=1/0/N:1,17,21,15,18,20,14,5,6,9,16,19,4,12,10,8,11,3,22,13,23,2,7/E:(2,3)(5,6)/rA:23nCOCCCCOCCCCCOCCCCCCCCClO/rB:s1;s2;s3;s4;d5;s6;d4s7;s8;d9;d3s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13ClO4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.76415 |
Area: | 495.851 |
Solvation: | -4.63212 |
Coulombic: | -39.3712 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 328.746 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.45 |
LogP (Chemaxon): | 5.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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