Geometry & MOs

Info

ID:	233969
PubChem CID:	92297446
Reduced:	NSC7H13 (1)
Stoich.:	ABC7D13 (1)
Weight, g/mol:	334.097187
ΔH_f, kcal/mol:	3.87
Dipole, Da:	4.72
IP(EA), eV:	-8.57(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-4-(3-chlorophenyl)-3-[(1S,3R)-3-methylcyclohexanecarbonyl]-2-oxobut-3-enoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CCCCNC1=S

DOS

IR

Vibrations