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Chemical ID: 4575212
Chemical ID:
4575212
Name [?]:
[2-[(3-methoxyphenyl)methylene]-3-oxo-benzofuran-6-yl] propanoate
SMILES [?]:
CCC(=O)Oc1ccc2c(c1)OC(=Cc3cccc(c3)OC)C2=O
InChi [?]:
InChI=1/C19H16O5/c1-3-18(20)23-14-7-8-15-16(11-14)24-17(19(15)21)10-12-5-4-6-13(9-12)22-2/h4-11H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,17,16,18,7,8,20,14,11,15,19,6,9,10,13,3,23,4,24,21,5,12/rA:24nCCCOOCCCCCCOCCCCCCCCOCCO/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s9s13;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16O5 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.30136 |
Area: | 540.446 |
Solvation: | -4.2098 |
Coulombic: | -42.8318 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 324.327 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.58 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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