ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6820327

CC1CC[NH+](CC1)Cc2c(nnn2c3c(non3)N)C(=O)NN=Cc4cc(ccc4O)Br

Chemical ID:

6820327

Name [?]:

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-phenyl)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=Cc4cc(ccc4O)Br

InChi [?]:

InChI=1/C19H22BrN9O3/c1-11-4-6-28(7-5-11)10-14-16(23-27-29(14)18-17(21)25-32-26-18)19(31)24-22-9-12-8-13(20)2-3-15(12)30/h2-3,8-9,11,30H,4-7,10H2,1H3,(H2,21,25)(H,24,31)/p+1

InChi Info:

AuxInfo=1/1/N:1,28,29,3,7,4,6,26,24,8,2,25,27,9,30,10,15,14,20,32,19,23,11,22,16,18,12,5,13,31,21,17/E:(4,5)(6,7)/rA:32nCCCCN+CCCCCNNNCCNONNCONNCCCCCCCOBr/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;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₃BrN₉O₃₊
All Atoms:	55
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	-15.9632
Area:	649.715
Solvation:	-32.2061
Coulombic:	-30.6339

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	505.349
H-Bond Donors:	5
H-Bond Acceptors:	6
XLogP:	3.89
LogP (Chemaxon):	2.61

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value