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Chemical ID: 6141167

c1ccc(c(c1)NC(=O)C(=Cc2ccc(o2)c3ccc(c(c3)[N+](=O)[O-])Cl)C#N)Br

Chemical ID:

6141167

Name [?]:

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

SMILES [?]:

c1ccc(c(c1)NC(=O)C(=Cc2ccc(o2)c3ccc(c(c3)[N+](=O)[O-])Cl)C#N)Br

InChi [?]:

InChI=1/C20H11BrClN3O4/c21-15-3-1-2-4-17(15)24-20(26)13(11-23)9-14-6-8-19(29-14)12-5-7-16(22)18(10-12)25(27)28/h1-10H,(H,24,26)

InChi Info:

AuxInfo=1/1/N:2,1,3,6,18,13,19,14,11,22,27,17,10,12,4,20,5,21,15,8,29,26,28,7,23,9,24,25,16/E:(27,28)/CRV:25.5/rA:29nCCCCCCNCOCCCCCCOCCCCCCN+OO-ClCNBr/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;w10;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s21;d23;s23;s20;s10;t27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₁BrClN₃O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	6.43143
Area:	604.016
Solvation:	-8.66897
Coulombic:	-42.9771

Bond Count [?]

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

Chemical Properties

Molecular Weight:	472.676
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.76
LogP (Chemaxon):	4.55

Name Annotations

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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