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Chemical ID: 5695335
Chemical ID:
5695335
Name [?]:
1-(2-hydroxyethyl)-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)N2CCO)N(=O)=O
InChi [?]:
InChI=1/C19H15N3O8/c23-10-9-20-16(11-1-5-13(6-2-11)21(27)28)15(18(25)19(20)26)17(24)12-3-7-14(8-4-12)22(29)30/h1-8,16,23-24H,9-10H2
InChi Info:
AuxInfo=1/0/N:1,5,11,15,2,4,12,14,25,26,6,10,3,13,8,7,9,20,22,24,28,16,27,19,21,23,29,30,17,18/E:(1,2)(3,4)(5,6)(7,8)(27,28)(29,30)/CRV:21.5,22.5/rA:30cCCCCCCCCCCCCCCCNOOOCOCONCCONOO/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;s3;d28;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15N3O8 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -1.72809 |
Area: | 589.777 |
Solvation: | -16.4725 |
Coulombic: | -81.9342 |
Bond Count [?]
All: | 32 |
Single: | 19 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 413.338 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 11 |
XLogP: | 1.63 |
LogP (Chemaxon): | 1.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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