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Chemical ID: 5687730
Chemical ID:
5687730
Name [?]:
4-[hydroxy-(p-tolyl)methylene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)-pyrrolidine-2,3-dione
SMILES [?]:
Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCOC)c3cccc(c3)N(=O)=O)O
InChi [?]:
InChI=1/C21H20N2O6/c1-13-6-8-14(9-7-13)19(24)17-18(15-4-3-5-16(12-15)23(27)28)22(10-11-29-2)21(26)20(17)25/h3-9,12,18,24H,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,22,21,23,3,7,4,6,16,17,25,2,5,20,24,9,10,8,14,12,11,26,29,15,13,27,28,18/E:(6,7)(8,9)(27,28)/CRV:23.5/rA:29cCCCCCCCCCCNCOCOCCOCCCCCCCNOOO/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;s18;s10;s20;d21;s22;d23;d20s24;s24;d26;d26;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O6 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 2.64346 |
Area: | 553.858 |
Solvation: | -11.203 |
Coulombic: | -62.2076 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 396.393 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.69 |
LogP (Chemaxon): | 2.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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