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Chemical ID: 7453918

CN(Cc1c(nnn1c2c(non2)[NH3+])C(=O)NN=Cc3cccc(c3[O-])OC)C4CCCCC4

Chemical ID:

7453918

Name [?]:

2-[[1-(4-azaniumyl-1,2,5-oxadiazol-3-yl)-5-[(cyclohexyl-methyl-amino)methyl]triazol-4-yl]carbonylaminoiminomethyl]-6-methoxy-phenolate

SMILES [?]:

CN(Cc1c(nnn1c2c(non2)[NH3+])C(=O)NN=Cc3cccc(c3[O-])OC)C4CCCCC4

InChi [?]:

InChI=1/C21H27N9O4/c1-29(14-8-4-3-5-9-14)12-15-17(24-28-30(15)20-19(22)26-34-27-20)21(32)25-23-11-13-7-6-10-16(33-2)18(13)31/h6-7,10-11,14,31H,3-5,8-9,12H2,1-2H3,(H2,22,26)(H,25,32)

InChi Info:

AuxInfo=1/1/N:1,28,32,31,33,22,21,30,34,23,19,3,20,29,4,24,5,25,10,9,15,14,18,6,17,11,13,7,2,8,26,16,27,12/E:(4,5)(8,9)/rA:34cCNCCCNNNCCNONN+CONNCCCCCCCO-OCCCCCCC/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;s9;d10;s11;d9s12;s10;s5;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s25;s24;s27;s2;s29;s30;s31;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₇N₉O₄
All Atoms:	61
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-57.56
Area:	672.055
Solvation:	-74.3614
Coulombic:	13.735

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	469.497
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.47
LogP (Chemaxon):	2.1

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