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Chemical ID: 5276796
Chemical ID:
5276796
Name [?]:
[2-[(3-chlorophenyl)methylene]-3-oxo-benzofuran-6-yl] propanoate
SMILES [?]:
CCC(=O)Oc1ccc2c(c1)OC(=Cc3cccc(c3)Cl)C2=O
InChi [?]:
InChI=1/C18H13ClO4/c1-2-17(20)22-13-6-7-14-15(10-13)23-16(18(14)21)9-11-4-3-5-12(19)8-11/h3-10H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,17,16,18,7,8,20,14,11,15,19,6,9,10,13,3,22,21,4,23,5,12/rA:23nCCCOOCCCCCCOCCCCCCCCClCO/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s19;s9s13;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13ClO4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6829 |
Area: | 535.678 |
Solvation: | -2.70907 |
Coulombic: | -36.8481 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 328.746 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.29 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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