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Chemical ID: 6829064

c1ccc(c(c1)C=NNC(=O)c2c(n(nn2)c3c(non3)N)C[NH+]4CCCCCC4)O

Chemical ID:

6829064

Name [?]:

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1-azoniacyclohept-1-ylmethyl)-N-[(2-hydroxyphenyl)methyleneamino]triazole-4-carboxamide

SMILES [?]:

c1ccc(c(c1)C=NNC(=O)c2c(n(nn2)c3c(non3)N)C[NH+]4CCCCCC4)O

InChi [?]:

InChI=1/C19H23N9O3/c20-17-18(25-31-24-17)28-14(12-27-9-5-1-2-6-10-27)16(22-26-28)19(30)23-21-11-13-7-3-4-8-15(13)29/h3-4,7-8,11,29H,1-2,5-6,9-10,12H2,(H2,20,24)(H,23,30)/p+1

InChi Info:

AuxInfo=1/1/N:27,28,1,2,26,29,6,3,25,30,7,23,5,13,4,12,18,17,10,22,8,16,9,19,21,15,24,14,31,11,20/E:(1,2)(5,6)(9,10)/rA:31nCCCCCCCNNCOCCNNNCCNONNCN+CCCCCCO/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s10;d12;s13;s14;s12d15;s14;s17;d18;s19;d17s20;s18;s13;s23;s24;s25;s26;s27;s28;s24s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₄N₉O₃₊
All Atoms:	55
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	-16.2104
Area:	624.702
Solvation:	-31.828
Coulombic:	-31.0193

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	426.453
H-Bond Donors:	5
H-Bond Acceptors:	6
XLogP:	2.95
LogP (Chemaxon):	1.89

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