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Chemical ID: 5654407
Chemical ID:
5654407
Name [?]:
3-[5-(2-nitrophenyl)-2-furyl]-1-(3-pyridyl)prop-2-en-1-one
SMILES [?]:
c1ccc(c(c1)c2ccc(o2)C=CC(=O)c3cccnc3)N(=O)=O
InChi [?]:
InChI=1/C18H12N2O4/c21-17(13-4-3-11-19-12-13)9-7-14-8-10-18(24-14)15-5-1-2-6-16(15)20(22)23/h1-12H
InChi Info:
AuxInfo=1/0/N:1,2,18,17,6,3,12,9,13,8,19,21,16,10,5,4,14,7,20,22,15,23,24,11/E:(22,23)/CRV:20.5/rA:24nCCCCCCCCCCOCCCOCCCCNCNOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s10;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s4;d22;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12N2O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.51549 |
Area: | 505.362 |
Solvation: | -10.1186 |
Coulombic: | -28.1875 |
Bond Count [?]
All: | 26 |
Single: | 14 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 320.299 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.14 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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