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Chemical ID: 7449587
Chemical ID:
7449587
Name [?]:
5-(3-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)-methylene]-pyrrolidine-2,3-dione
SMILES [?]:
c1cc(cc(c1)F)C2C(=C(c3cccc(c3)N(=O)=O)O)C(=O)C(=O)N2CCOCCO
InChi [?]:
InChI=1/C21H19FN2O7/c22-15-5-1-3-13(11-15)18-17(19(26)14-4-2-6-16(12-14)24(29)30)20(27)21(28)23(18)7-9-31-10-8-25/h1-6,11-12,18,25-26H,7-10H2
InChi Info:
AuxInfo=1/0/N:1,13,2,12,6,14,26,30,27,29,4,16,3,11,5,15,9,8,10,21,23,7,25,17,31,20,22,24,18,19,28/E:(29,30)/CRV:24.5/rA:31cCCCCCCFCCCCCCCCCNOOOCOCONCCOCCO/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;w9;s10;s11;d12;s13;d14;d11s15;s15;d17;d17;s10;s9;d21;s21;d23;s8s23;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19FN2O7 |
All Atoms: | 50 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 2.37832 |
Area: | 606.645 |
Solvation: | -12.7878 |
Coulombic: | -82.4703 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 430.383 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 1.71 |
LogP (Chemaxon): | 1.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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