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Chemical ID: 5277457
Chemical ID:
5277457
Name [?]:
[2-[(3,4-dichlorophenyl)methylene]-3-oxo-benzofuran-6-yl] acetate
SMILES [?]:
CC(=O)Oc1ccc2c(c1)OC(=Cc3ccc(c(c3)Cl)Cl)C2=O
InChi [?]:
InChI=1/C17H10Cl2O4/c1-9(20)22-11-3-4-12-15(8-11)23-16(17(12)21)7-10-2-5-13(18)14(19)6-10/h2-8H,1H3
InChi Info:
AuxInfo=1/0/N:1,15,6,7,16,19,13,10,2,14,5,8,17,18,9,12,22,21,20,3,23,4,11/rA:23nCCOOCCCCCCOCCCCCCCCClClCO/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s18;s17;s8s12;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H10Cl2O4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.548 |
Area: | 537.274 |
Solvation: | -2.88384 |
Coulombic: | -36.1979 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 349.164 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.66 |
LogP (Chemaxon): | 3.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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