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Chemical ID: 7443300
Chemical ID:
7443300
Name [?]:
1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)-methylene]-5-phenyl-pyrrolidine-2,3-dione
SMILES [?]:
c1ccc(cc1)C2C(=C(c3ccc(cc3)N(=O)=O)O)C(=O)C(=O)N2CCOCCO
InChi [?]:
InChI=1/C21H20N2O7/c24-11-13-30-12-10-22-18(14-4-2-1-3-5-14)17(20(26)21(22)27)19(25)15-6-8-16(9-7-15)23(28)29/h1-9,18,24-25H,10-13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,11,15,12,14,25,29,26,28,4,10,13,8,7,9,20,22,24,16,30,19,21,23,17,18,27/E:(2,3)(4,5)(6,7)(8,9)(28,29)/CRV:23.5/rA:30cCCCCCCCCCCCCCCCNOOOCOCONCCOCCO/rB:s1;d2;s3;d4;d1s5;s4;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: | C21H20N2O7 |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.47876 |
Area: | 600.706 |
Solvation: | -11.5389 |
Coulombic: | -80.1499 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 412.393 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 1.55 |
LogP (Chemaxon): | 1.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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