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Chemical ID: 5702396
Chemical ID:
5702396
Name [?]:
1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)-methylene]-5-phenyl-pyrrolidine-2,3-dione
SMILES [?]:
COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCO)c3ccccc3)O
InChi [?]:
InChI=1/C20H19NO5/c1-26-15-9-7-14(8-10-15)18(23)16-17(13-5-3-2-4-6-13)21(11-12-22)20(25)19(16)24/h2-10,17,22-23H,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,24,21,25,5,7,4,8,17,18,20,6,3,10,11,9,15,13,12,19,26,16,14,2/E:(3,4)(5,6)(7,8)(9,10)/rA:26cCOCCCCCCCCCNCOCOCCOCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;s12;d13;s10s13;d15;s12;s17;s18;s11;s20;d21;s22;d23;d20s24;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19NO5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.53047 |
Area: | 512.761 |
Solvation: | -6.28856 |
Coulombic: | -67.6819 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 353.369 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.76 |
LogP (Chemaxon): | 1.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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