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Chemical ID: 5118352

c1cc(c(c(c1)Cl)Cl)c2ccc(o2)C=C(C#N)C(=O)Nc3ccc(cc3Cl)[N+](=O)[O-]

Chemical ID:

5118352

Name [?]:

N-(2-chloro-4-nitro-phenyl)-2-cyano-3-[5-(2,3-dichlorophenyl)-2-furyl]-prop-2-enamide

SMILES [?]:

c1cc(c(c(c1)Cl)Cl)c2ccc(o2)C=C(C#N)C(=O)Nc3ccc(cc3Cl)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H10Cl3N3O4/c21-15-3-1-2-14(19(15)23)18-7-5-13(30-18)8-11(10-24)20(27)25-17-6-4-12(26(28)29)9-16(17)22/h1-9H,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,2,6,23,11,22,10,14,25,16,15,24,12,3,5,26,21,9,4,18,7,27,8,17,20,28,19,29,30,13/E:(28,29)/CRV:26.5/rA:30nCCCCCCClClCCCCOCCCNCONCCCCCCClN+OO-/rB:s1;d2;s3;d4;d1s5;s5;s4;s3;d9;s10;d11;s9s12;s12;w14;s15;t16;s15;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;s24;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₀Cl₃N₃O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	8.1046
Area:	662.163
Solvation:	-8.44948
Coulombic:	-44.124

Bond Count [?]

All:	32
Single:	20
Double:	11
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	462.669
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.2
LogP (Chemaxon):	4.79

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