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Chemical ID: 5691058
Chemical ID:
5691058
Name [?]:
3-[3-[(4-chlorophenyl)-hydroxy-methylene]-2-(4-ethoxyphenyl)-4,5-dioxo-pyrrolidin-1-yl]propanoic acid
SMILES [?]:
CCOc1ccc(cc1)C2C(=C(c3ccc(cc3)Cl)O)C(=O)C(=O)N2CCC(=O)O
InChi [?]:
InChI=1/C22H20ClNO6/c1-2-30-16-9-5-13(6-10-16)19-18(20(27)14-3-7-15(23)8-4-14)21(28)22(29)24(19)12-11-17(25)26/h3-10,19,27H,2,11-12H2,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,14,18,6,8,15,17,5,9,27,26,7,13,16,4,28,11,10,12,21,23,19,25,29,30,20,22,24,3/E:(3,4)(5,6)(7,8)(9,10)(25,26)/rA:30cCCOCCCCCCCCCCCCCCCClOCOCONCCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s12;s11;d21;s21;d23;s10s23;s25;s26;s27;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20ClNO6 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.73861 |
Area: | 635.2 |
Solvation: | -6.14139 |
Coulombic: | -77.0916 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 429.85 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.06 |
LogP (Chemaxon): | 2.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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