ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5801568

CCN(CC)Cc1c(nnn1c2c(non2)N)C(=O)NN=Cc3ccccc3[N+](=O)[O-]

Chemical ID:

5801568

Name [?]:

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(2-nitrophenyl)methyleneamino]triazole-4-carboxamide

SMILES [?]:

CCN(CC)Cc1c(nnn1c2c(non2)N)C(=O)NN=Cc3ccccc3[N+](=O)[O-]

InChi [?]:

InChI=1/C17H20N10O4/c1-3-25(4-2)10-13-14(20-24-26(13)16-15(18)22-31-23-16)17(28)21-19-9-11-7-5-6-8-12(11)27(29)30/h5-9H,3-4,10H2,1-2H3,(H2,18,22)(H,21,28)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,25,26,24,27,22,6,23,28,7,8,13,12,18,17,21,9,20,14,16,10,3,11,29,19,30,31,15/E:(1,2)(3,4)(29,30)/CRV:27.5/rA:31nCCNCCCCCNNNCCNONNCONNCCCCCCCN+OO-/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;s7s10;s11;s12;d13;s14;d12s15;s13;s8;d18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s28;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₀N₁₀O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	5.37395
Area:	607.35
Solvation:	-9.80979
Coulombic:	-59.9762

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	428.406
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	2.75
LogP (Chemaxon):	1.69

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