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Chemical ID: 7029131

COC(=O)c1ccc(c(c1)NC(=O)c2ccc(o2)c3ccc(cc3)[N+](=O)[O-])C(=O)OC

Chemical ID:

7029131

Name [?]:

dimethyl 2-[[5-(4-nitrophenyl)-2-furyl]carbonylamino]benzene-1,4-dicarboxylate

SMILES [?]:

COC(=O)c1ccc(c(c1)NC(=O)c2ccc(o2)c3ccc(cc3)[N+](=O)[O-])C(=O)OC

InChi [?]:

InChI=1/C21H16N2O8/c1-29-20(25)13-5-8-15(21(26)30-2)16(11-13)22-19(24)18-10-9-17(31-18)12-3-6-14(7-4-12)23(27)28/h3-11H,1-2H3,(H,22,24)

InChi Info:

AuxInfo=1/1/N:1,31,20,24,6,21,23,7,16,15,10,19,5,22,8,9,17,14,12,3,28,11,25,13,4,29,26,27,2,30,18/E:(3,4)(6,7)(27,28)/CRV:23.5/rA:31nCOCOCCCCCCNCOCCCCOCCCCCCN+OO-COOC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s22;d25;s25;s8;d28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₆N₂O₈
All Atoms:	47
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	6.97934
Area:	660.847
Solvation:	-9.54182
Coulombic:	-81.3306

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	424.36
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	3.72
LogP (Chemaxon):	3.2

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