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Chemical ID: 6843059

COc1cccc(c1)C2C(=C(c3ccc(cc3)F)O)C(=O)C(=O)N2CCC[NH+]4CCOCC4

Chemical ID:

6843059

Name [?]:

4-[(4-fluorophenyl)-hydroxy-methylene]-5-(3-methoxyphenyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]pyrrolidine-2,3-dione

SMILES [?]:

COc1cccc(c1)C2C(=C(c3ccc(cc3)F)O)C(=O)C(=O)N2CCC[NH+]4CCOCC4

InChi [?]:

InChI=1/C25H27FN2O5/c1-32-20-5-2-4-18(16-20)22-21(23(29)17-6-8-19(26)9-7-17)24(30)25(31)28(22)11-3-10-27-12-14-33-15-13-27/h2,4-9,16,22,29H,3,10-15H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,5,26,6,4,13,17,14,16,27,25,29,33,30,32,8,12,7,15,3,10,9,11,20,22,18,28,24,19,21,23,2,31/E:(6,7)(8,9)(12,13)(14,15)/rA:33cCOCCCCCCCCCCCCCCCFOCOCONCCCN+CCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s11;s10;d20;s20;d22;s9s22;s24;s25;s26;s27;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₈FN₂O₅₊
All Atoms:	61
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-24.4948
Area:	641.061
Solvation:	-40.5213
Coulombic:	-27.5515

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	455.499
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	2.44
LogP (Chemaxon):	-0.58

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value