Geometry & MOs

Info

ID:	193286
PubChem CID:	78370311
Reduced:	ClO3N5C17H17 (1)
Stoich.:	AB3C5D17E17 (1)
Weight, g/mol:	461.120085
ΔH_f, kcal/mol:	-27.08
Dipole, Da:	6.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.929653
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-amino-5-[5-(4-fluorophenyl)pyrazolidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide

Drug info:

PubChemData

Smile

CC1=C[N+]2=C(N1C3=CC(=C(C=C3)OC)Cl)N=C4C2C(=O)N(C(=O)N4C)C

DOS

IR

Vibrations