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Chemical ID: 7453555

COc1ccc(cc1)c2c(=O)c3ccc(c(c3oc2C(F)(F)F)C[NH+]4CCN(CC4)CCO)[O-]

Chemical ID:

7453555

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)c2c(=O)c3ccc(c(c3oc2C(F)(F)F)C[NH+]4CCN(CC4)CCO)[O-]

InChi [?]:

InChI=1/C24H25F3N2O5/c1-33-16-4-2-15(3-5-16)20-21(32)17-6-7-19(31)18(22(17)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:1,5,7,4,8,13,14,27,29,26,30,31,32,24,6,3,12,16,15,9,10,17,19,20,21,22,23,28,25,33,34,11,2,18/E:(2,3)(4,5)(8,9)(10,11)(25,26,27)/rA:34nCOCCCCCCCCOCCCCCCOCCFFFCN+CCNCCCCOO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;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:	0

ZAP Information [?]

Total:	-15.3378
Area:	653.768
Solvation:	-31.682
Coulombic:	-67.2946

Bond Count [?]

All:	37
Single:	29
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	478.461
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.67
LogP (Chemaxon):	2.57

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

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Chemical Mix	Source	External ID	Descriptor	Value