Geometry & MOs

Info

ID:	41416
PubChem CID:	8145846
Reduced:	ClSN5C21H25 (1)
Stoich.:	ABC5D21E25 (1)
Weight, g/mol:	304.153541
ΔH_f, kcal/mol:	101.97
Dipole, Da:	5.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.793289
Charge, e:	0

Chem-info

IUPAC name:

(3Z)-N-(2-acetamidophenyl)-3-(propanoylhydrazinylidene)butanamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2=NN(C(=S)N2C)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations