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Chemical ID: 7453762
Chemical ID:
7453762
Name [?]:
1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)-methylene]-5-(4-nitrophenyl)-pyrrolidine-2,3-dione
SMILES [?]:
c1cc(ccc1C2C(=C(c3ccc(cc3)N(=O)=O)O)C(=O)C(=O)N2CCOCCO)N(=O)=O
InChi [?]:
InChI=1/C21H19N3O9/c25-10-12-33-11-9-22-18(13-1-5-15(6-2-13)23(29)30)17(20(27)21(22)28)19(26)14-3-7-16(8-4-14)24(31)32/h1-8,18,25-26H,9-12H2
InChi Info:
AuxInfo=1/0/N:1,5,11,15,2,4,12,14,25,29,26,28,6,10,3,13,8,7,9,20,22,24,31,16,30,19,21,23,32,33,17,18,27/E:(1,2)(3,4)(5,6)(7,8)(29,30)(31,32)/CRV:23.5,24.5/rA:33cCCCCCCCCCCCCCCCNOOOCOCONCCOCCONOO/rB:s1;d2;s3;d4;d1s5;s6;s7;w8;s9;s10;d11;s12;d13;d10s14;s13;d16;d16;s9;s8;d20;s20;d22;s7s22;s24;s25;s26;s27;s28;s29;s3;d31;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19N3O9 |
All Atoms: | 52 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -1.98102 |
Area: | 650.6 |
Solvation: | -18.246 |
Coulombic: | -89.3642 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 457.39 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 12 |
XLogP: | 1.44 |
LogP (Chemaxon): | 1.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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