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Chemical ID: 7047767
Chemical ID:
7047767
Name [?]:
[2-[(4-chlorophenyl)methylene]-3-oxo-benzofuran-6-yl] acetate
SMILES [?]:
CC(=O)Oc1ccc2c(c1)OC(=Cc3ccc(cc3)Cl)C2=O
InChi [?]:
InChI=1/C17H11ClO4/c1-10(19)21-13-6-7-14-15(9-13)22-16(17(14)20)8-11-2-4-12(18)5-3-11/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,15,19,16,18,6,7,13,10,2,14,17,5,8,9,12,21,20,3,22,4,11/E:(2,3)(4,5)/rA:22nCCOOCCCCCCOCCCCCCCCClCO/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: | C17H11ClO4 |
All Atoms: | 33 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0297 |
Area: | 515.256 |
Solvation: | -2.85165 |
Coulombic: | -36.0746 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 314.72 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.04 |
LogP (Chemaxon): | 3.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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