Chemical ID: 7084100

c1ccc(cc1)c2ccc(o2)C=C(C#N)C(=O)Nc3cccc(c3)[N+](=O)[O-]
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

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