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Chemical ID: 7029131
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
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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