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Chemical ID: 7215717

Cc1ccc(cc1NC(=O)C(=Cc2ccc(o2)c3cccc(c3)Cl)C#N)[N+](=O)[O-]

Chemical ID:

7215717

Name [?]:

3-[5-(3-chlorophenyl)-2-furyl]-2-cyano-N-(2-methyl-5-nitro-phenyl)-prop-2-enamide

SMILES [?]:

Cc1ccc(cc1NC(=O)C(=Cc2ccc(o2)c3cccc(c3)Cl)C#N)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H14ClN3O4/c1-13-5-6-17(25(27)28)11-19(13)24-21(26)15(12-23)10-18-7-8-20(29-18)14-3-2-4-16(22)9-14/h2-11H,1H3,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,20,19,21,3,4,14,15,23,12,6,25,2,18,11,22,5,13,7,16,9,24,26,8,27,10,28,29,17/E:(27,28)/CRV:25.5/rA:29nCCCCCCCNCOCCCCCCOCCCCCCClCNN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;w11;s12;d13;s14;d15;s13s16;s16;s18;d19;s20;d21;d18s22;s22;s11;t25;s5;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₄ClN₃O₄
All Atoms:	43
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	4.92676
Area:	560.871
Solvation:	-9.09502
Coulombic:	-43.4812

Bond Count [?]

All:	31
Single:	19
Double:	11
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	407.806
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.18
LogP (Chemaxon):	4.23

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value