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Chemical ID: 7456005
Chemical ID:
7456005
Name [?]:
1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)-methylene]-5-(3-pyridyl)pyrrolidine-2,3-dione
SMILES [?]:
c1cc(cnc1)C2C(=C(c3ccc(cc3)N(=O)=O)O)C(=O)C(=O)N2CCOCCO
InChi [?]:
InChI=1/C20H19N3O7/c24-9-11-30-10-8-22-17(14-2-1-7-21-12-14)16(19(26)20(22)27)18(25)13-3-5-15(6-4-13)23(28)29/h1-7,12,17,24-25H,8-11H2
InChi Info:
AuxInfo=1/0/N:1,2,11,15,12,14,6,25,29,26,28,4,10,3,13,8,7,9,20,22,5,24,16,30,19,21,23,17,18,27/E:(3,4)(5,6)(28,29)/CRV:23.5/rA:30cCCCCNCCCCCCCCCCNOOOCOCONCCOCCO/rB:s1;d2;s3;d4;d1s5;s3;s7;w8;s9;s10;d11;s12;d13;d10s14;s13;d16;d16;s9;s8;d20;s20;d22;s7s22;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19N3O7 |
All Atoms: | 49 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 2.66243 |
Area: | 598.773 |
Solvation: | -12.3069 |
Coulombic: | -82.5497 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 413.381 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 0.3 |
LogP (Chemaxon): | -1.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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