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Chemical ID: 5699825

c1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccc(cc4)F)[O-]

Chemical ID:

5699825

Name [?]:

[2-(4-fluorophenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4,5-dioxo-pyrrolidin-3-ylidene]-phenyl-methanolate

SMILES [?]:

c1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccc(cc4)F)[O-]

InChi [?]:

InChI=1/C23H23FN2O4/c24-18-8-6-16(7-9-18)20-19(21(27)17-4-2-1-3-5-17)22(28)23(29)26(20)11-10-25-12-14-30-15-13-25/h1-9,20,27H,10-15H2

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,24,28,25,27,16,15,18,22,19,21,23,4,26,8,9,7,13,11,29,17,10,30,14,12,20/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/rA:30cCCCCCCCCCNCOCOCCN+CCOCCCCCCCCFO-/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;s10;d11;s8s11;d13;s10;s15;s16;s17;s18;s19;s20;s17s21;s9;s23;d24;s25;d26;d23s27;s26;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₃FN₂O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	-43.5091
Area:	575.874
Solvation:	-57.906
Coulombic:	-12.7531

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	410.438
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.17
LogP (Chemaxon):	0.21

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value