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Chemical ID: 6820325

CC1CC[NH+](CC1)Cc2c(nnn2c3c(non3)N)C(=O)NN=Cc4ccccc4O

Chemical ID:

6820325

Name [?]:

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxyphenyl)methyleneamino]-5-[(4-methyl-3,4,5,6-tetrahydro-2H-pyridin-1-yl)methyl]triazole-4-carboxamide

SMILES [?]:

CC1CC[NH+](CC1)Cc2c(nnn2c3c(non3)N)C(=O)NN=Cc4ccccc4O

InChi [?]:

InChI=1/C19H23N9O3/c1-12-6-8-27(9-7-12)11-14-16(22-26-28(14)18-17(20)24-31-25-18)19(30)23-21-10-13-4-2-3-5-15(13)29/h2-5,10,12,29H,6-9,11H2,1H3,(H2,20,24)(H,23,30)/p+1

InChi Info:

AuxInfo=1/1/N:1,27,28,26,29,3,7,4,6,24,8,2,25,9,30,10,15,14,20,19,23,11,22,16,18,12,5,13,31,21,17/E:(6,7)(8,9)/rA:31nCCCCN+CCCCCNNNCCNONNCONNCCCCCCCO/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d14s17;s15;s10;d20;s20;s22;w23;s24;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-16.4591
Area:	629.034
Solvation:	-32.185
Coulombic:	-31.2401

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:	3.1
LogP (Chemaxon):	1.82

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