Geometry & MOs

Info

ID:	73751
PubChem CID:	48420315
Reduced:	O4N6H18C21 (1)
Stoich.:	A4B6C18D21 (1)
Weight, g/mol:	319.128054
ΔH_f, kcal/mol:	52.03
Dipole, Da:	9.53
IP(EA), eV:	-9.51(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,2,4-triazol-1-yl)ethyl 4-(2-nitroanilino)butanoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)[N+](=O)[O-])CC(=O)OCCN4C=NC=N4

DOS

IR

Vibrations