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Chemical ID: 5796844

COc1cc(ccc1OC(=O)c2cccc(c2)F)C=NNC(=O)CNC(=O)c3cccc(c3)F

Chemical ID:

5796844

Name [?]:

[4-[[2-(3-fluorobenzoyl)aminoacetyl]aminoiminomethyl]-2-methoxy-phenyl] 3-fluorobenzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2cccc(c2)F)C=NNC(=O)CNC(=O)c3cccc(c3)F

InChi [?]:

InChI=1/C24H19F2N3O5/c1-33-21-10-15(8-9-20(21)34-24(32)17-5-3-7-19(26)12-17)13-28-29-22(30)14-27-23(31)16-4-2-6-18(25)11-16/h2-13H,14H2,1H3,(H,27,31)(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,30,14,29,13,31,15,6,7,4,33,17,19,24,5,28,12,32,16,8,3,22,26,10,34,18,25,20,21,23,27,11,2,9/rA:34nCOCCCCCCOCOCCCCCCFCNNCOCNCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s5;w19;s20;s21;d22;s22;s24;s25;d26;s26;s28;d29;s30;d31;d28s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉F₂N₃O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	9.78534
Area:	708.045
Solvation:	-7.91578
Coulombic:	-74.5551

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	467.422
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.64
LogP (Chemaxon):	3.42

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