Geometry & MOs

Info

ID:	30886
PubChem CID:	842105
Reduced:	N2S2C9H10 (1)
Stoich.:	A2B2C9D10 (1)
Weight, g/mol:	317.162708
ΔH_f, kcal/mol:	48.24
Dipole, Da:	1.29
IP(EA), eV:	-8.52(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

Drug info:

PubChemData

Smile

CCC1=CC=C(S1)C2=CSC(=N2)N

DOS

IR

Vibrations