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Chemical ID: 5692753
Chemical ID:
5692753
Name [?]:
1-(2-furyl)-3-[5-(3-nitrophenyl)-2-furyl]-prop-2-en-1-one
SMILES [?]:
c1cc(cc(c1)N(=O)=O)c2ccc(o2)C=CC(=O)c3ccco3
InChi [?]:
InChI=1/C17H11NO5/c19-15(17-5-2-10-22-17)8-6-14-7-9-16(23-14)12-3-1-4-13(11-12)18(20)21/h1-11H
InChi Info:
AuxInfo=1/0/N:1,21,2,6,20,15,12,16,11,22,4,3,5,13,17,10,19,7,18,8,9,23,14/E:(20,21)/CRV:18.5/rA:23nCCCCCCNOOCCCCOCCCOCCCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s3;d10;s11;d12;s10s13;s13;w15;s16;d17;s17;d19;s20;d21;s19s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11NO5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.20822 |
Area: | 504.108 |
Solvation: | -8.39449 |
Coulombic: | -35.6328 |
Bond Count [?]
All: | 25 |
Single: | 14 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 309.273 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.09 |
LogP (Chemaxon): | 3.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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