ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6850443

COc1cc(ccc1OC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-])C=C(C#N)C(=O)NCC=C

Chemical ID:

6850443

Name [?]:

[4-[2-(allylcarbamoyl)-2-cyano-vinyl]-2-methoxy-phenyl] 3,5-dinitrobenzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-])C=C(C#N)C(=O)NCC=C

InChi [?]:

InChI=1/C21H16N4O8/c1-3-6-23-20(26)15(12-22)7-13-4-5-18(19(8-13)32-2)33-21(27)14-9-16(24(28)29)11-17(10-14)25(30)31/h3-5,7-11H,1,6H2,2H3,(H,23,26)

InChi Info:

AuxInfo=1/1/N:33,1,32,6,7,31,24,4,13,17,15,26,5,12,25,14,16,8,3,28,10,27,30,21,18,29,11,22,23,19,20,2,9/E:(9,10)(16,17)(24,25)(28,29,30,31)/CRV:24.5,25.5/rA:33nCOCCCCCCOCOCCCCCCN+OO-N+OO-CCCNCONCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s14;d21;s21;s5;w24;s25;t26;s25;d28;s28;s30;s31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₆N₄O₈
All Atoms:	49
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	1.45907
Area:	712.063
Solvation:	-16.3425
Coulombic:	-69.7971

Bond Count [?]

All:	34
Single:	21
Double:	12
Rotors:	11
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	452.374
H-Bond Donors:	1
H-Bond Acceptors:	12
XLogP:	3.22
LogP (Chemaxon):	3.01

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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