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Chemical ID: 7440115

C[NH+](C)CCN1C(C(=C(c2cccc(c2)OC)[O-])C(=O)C1=O)c3ccccc3F

Chemical ID:

7440115

Name [?]:

[1-(2-dimethylammonioethyl)-2-(2-fluorophenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(3-methoxyphenyl)-methanolate

SMILES [?]:

C[NH+](C)CCN1C(C(=C(c2cccc(c2)OC)[O-])C(=O)C1=O)c3ccccc3F

InChi [?]:

InChI=1/C22H23FN2O4/c1-24(2)11-12-25-19(16-9-4-5-10-17(16)23)18(21(27)22(25)28)20(26)14-7-6-8-15(13-14)29-3/h4-10,13,19,26H,11-12H2,1-3H3

InChi Info:

AuxInfo=1/1/N:1,3,17,25,26,12,11,13,24,27,4,5,15,10,14,23,28,8,7,9,19,21,29,2,6,18,20,22,16/E:(1,2)/rA:29cCN+CCCNCCCCCCCCCOCO-COCOCCCCCCF/rB:s1;s2;s2;s4;s5;s6;s7;w8;s9;s10;d11;s12;d13;d10s14;s14;s16;s9;s8;d19;s6s19;d21;s7;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃FN₂O₄
All Atoms:	52
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.3807
Area:	569.962
Solvation:	-54.6298
Coulombic:	-17.2609

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	398.427
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.48
LogP (Chemaxon):	-1.13

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