Geometry & MOs

Info

ID:	285582
PubChem CID:	104114219
Reduced:	N2O3C11H14 (1)
Stoich.:	A2B3C11D14 (1)
Weight, g/mol:	280.063011
ΔH_f, kcal/mol:	-90.91
Dipole, Da:	7.68
IP(EA), eV:	-9.49(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-oxazole-4-carboxylic acid

Drug info:

PubChemData

Smile

C1CC2CC1CC2NC3=NC(=CO3)C(=O)O

DOS

IR

Vibrations