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Chemical ID: 7449251

CN(Cc1c(nnn1c2c(non2)[NH3+])C(=O)NN=Cc3ccc(cc3O)[O-])C4CCCCC4

Chemical ID:

7449251

Name [?]:

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

SMILES [?]:

CN(Cc1c(nnn1c2c(non2)[NH3+])C(=O)NN=Cc3ccc(cc3O)[O-])C4CCCCC4

InChi [?]:

InChI=1/C20H25N9O4/c1-28(13-5-3-2-4-6-13)11-15-17(23-27-29(15)19-18(21)25-33-26-19)20(32)24-22-10-12-7-8-14(30)9-16(12)31/h7-10,13,30-31H,2-6,11H2,1H3,(H2,21,25)(H,24,32)

InChi Info:

AuxInfo=1/1/N:1,31,30,32,29,33,21,22,24,19,3,20,28,23,4,25,5,10,9,15,14,18,6,17,11,13,7,2,8,27,26,16,12/E:(3,4)(5,6)/rA:33cCNCCCNNNCCNONN+CONNCCCCCCCOO-CCCCCC/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;s23;s2;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₅N₉O₄
All Atoms:	58
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-52.5673
Area:	652.945
Solvation:	-68.8909
Coulombic:	-1.15333

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	455.471
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.15
LogP (Chemaxon):	1.94

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