Geometry & MOs

Info

ID:	314192
PubChem CID:	126620849
Reduced:	NI2C9H11 (1)
Stoich.:	AB2C9D11 (1)
Weight, g/mol:	309.078327
ΔH_f, kcal/mol:	34.14
Dipole, Da:	1.39
IP(EA), eV:	-8.49(-2.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(5Z)-5-(2-ethyl-6-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-1,2-dihydro-1,2,4-triazol-3-yl]sulfanyl]acetic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)N(I)I)C

DOS

IR

Vibrations