Geometry & MOs

Info

ID:	192513
PubChem CID:	78279261
Reduced:	S2N3O4C17H28 (1)
Stoich.:	A2B3C4D17E28 (1)
Weight, g/mol:	357.205242
ΔH_f, kcal/mol:	-127.22
Dipole, Da:	5.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755757
Charge, e:	0

Chem-info

IUPAC name:

[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

Drug info:

PubChemData

Smile

CC1CN(CC(O1)C)C(=O)C(C)[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CS3

DOS

IR

Vibrations