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Chemical ID: 5666436
Chemical ID:
5666436
Name [?]:
(4-fluorophenyl)-[2-(4-methoxyphenyl)-4,5-dioxo-1-(1H-pyridin-5-ylmethyl)pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
COc1ccc(cc1)C2C(=C(c3ccc(cc3)F)[O-])C(=O)C(=O)N2Cc4ccc[nH+]c4
InChi [?]:
InChI=1/C24H19FN2O4/c1-31-19-10-6-16(7-11-19)21-20(22(28)17-4-8-18(25)9-5-17)23(29)24(30)27(21)14-15-3-2-12-26-13-15/h2-13,21,28H,14H2,1H3
InChi Info:
AuxInfo=1/1/N:1,28,27,13,17,5,7,14,16,4,8,29,31,25,26,6,12,15,3,10,9,11,20,22,18,30,24,19,21,23,2/E:(4,5)(6,7)(8,9)(10,11)/rA:31cCOCCCCCCCCCCCCCCCFO-COCONCCCCCN+C/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s11;s10;d20;s20;d22;s9s22;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19FN2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -44.7951 |
Area: | 593.783 |
Solvation: | -59.6397 |
Coulombic: | -35.5363 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 418.417 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.09 |
LogP (Chemaxon): | 1.57 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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