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Chemical ID: 7047906

c1cc(cc(c1)[N+](=O)[O-])C=C2C(=O)c3ccc(cc3O2)OC(=O)c4cccc(c4)[N+](=O)[O-]

Chemical ID:

7047906

Name [?]:

[2-[(3-nitrophenyl)methylene]-3-oxo-benzofuran-6-yl] 3-nitrobenzoate

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])C=C2C(=O)c3ccc(cc3O2)OC(=O)c4cccc(c4)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H12N2O8/c25-21-18-8-7-17(31-22(26)14-4-2-6-16(11-14)24(29)30)12-19(18)32-20(21)10-13-3-1-5-15(9-13)23(27)28/h1-12H

InChi Info:

AuxInfo=1/0/N:1,26,2,25,6,27,16,15,4,10,29,18,3,24,5,28,17,14,19,11,12,22,7,30,13,23,8,9,31,32,21,20/E:(27,28)(29,30)/CRV:23.5,24.5/rA:32nCCCCCCN+OO-CCCOCCCCCCOOCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s11s19;s17;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₂N₂O₈
All Atoms:	44
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	2.50976
Area:	664.933
Solvation:	-14.1136
Coulombic:	-60.0874

Bond Count [?]

All:	35
Single:	21
Double:	14
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	432.339
H-Bond Donors:	0
H-Bond Acceptors:	10
XLogP:	4.67
LogP (Chemaxon):	4.47

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

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Chemical Mix	Source	External ID	Descriptor	Value