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Chemical ID: 7451869

COc1ccccc1c2c(=O)c3ccc(c(c3oc2C(F)(F)F)C[NH+]4CCN(CC4)CCO)[O-]

Chemical ID:

7451869

Name [?]:

8-[[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]methyl]-3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-olate

SMILES [?]:

COc1ccccc1c2c(=O)c3ccc(c(c3oc2C(F)(F)F)C[NH+]4CCN(CC4)CCO)[O-]

InChi [?]:

InChI=1/C24H25F3N2O5/c1-33-19-5-3-2-4-15(19)20-21(32)16-6-7-18(31)17(22(16)34-23(20)24(25,26)27)14-29-10-8-28(9-11-29)12-13-30/h2-7,30-31H,8-14H2,1H3

InChi Info:

AuxInfo=1/1/N:1,6,5,7,4,13,14,27,29,26,30,31,32,24,8,12,16,15,3,9,10,17,19,20,21,22,23,28,25,33,34,11,2,18/E:(8,9)(10,11)(25,26,27)/rA:34nCOCCCCCCCCOCCCCCCOCCFFFCN+CCNCCCCOO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d9s18;s19;s20;s20;s20;s16;s24;s25;s26;s27;s28;s25s29;s28;s31;s32;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₅F₃N₂O₅
All Atoms:	59
Heavy Atoms:	34
Chiral Atoms:	None

ZAP Information [?]

Total:	-15.1697
Area:	647.103
Solvation:	-31.3472
Coulombic:	-67.8318

Bond Count [?]

All:	37
Single:	29
Double:	8
Rotors:	7
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.67
LogP (Chemaxon):	None

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