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Chemical ID: 7084100
Chemical ID:
7084100
Name [?]:
2-cyano-N-(3-nitrophenyl)-3-(5-phenyl-2-furyl)-prop-2-enamide
SMILES [?]:
c1ccc(cc1)c2ccc(o2)C=C(C#N)C(=O)Nc3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H13N3O4/c21-13-15(20(24)22-16-7-4-8-17(12-16)23(25)26)11-18-9-10-19(27-18)14-5-2-1-3-6-14/h1-12H,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,21,3,5,20,22,9,8,12,24,14,4,13,19,23,10,7,16,15,18,25,17,26,27,11/E:(2,3)(5,6)(25,26)/CRV:23.5/rA:27nCCCCCCCCCCOCCCNCONCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s10;w12;s13;t14;s13;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H13N3O4 |
All Atoms: | 40 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.81197 |
Area: | 582.619 |
Solvation: | -8.7535 |
Coulombic: | -43.6049 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 359.335 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.34 |
LogP (Chemaxon): | 3.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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