Geometry & MOs

Info

ID:	173630
PubChem CID:	75664076
Reduced:	N4O7C19H25 (1)
Stoich.:	A4B7C19D25 (1)
Weight, g/mol:	397.182398
ΔH_f, kcal/mol:	-285.49
Dipole, Da:	7.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753066
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[[2-(3,3-dimethyl-2-oxobutyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-N-ethyl-3-methylanilino]propanenitrile

Drug info:

PubChemData

Smile

CN1C(=O)C(C(=[N+](C1=O)C)N)C(=O)COC(=O)CCN2C(=O)C3CCCCC3C2=O

DOS

IR

Vibrations