Chemical ID: 5666436

COc1ccc(cc1)C2C(=C(c3ccc(cc3)F)[O-])C(=O)C(=O)N2Cc4ccc[nH+]c4
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

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Descriptor Annotations

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