Geometry & MOs

Info

ID:	133025
PubChem CID:	51464534
Reduced:	SN5O7C21H30 (1)
Stoich.:	AB5C7D21E30 (1)
Weight, g/mol:	377.022163
ΔH_f, kcal/mol:	-214.1
Dipole, Da:	7.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.776805
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCC[N+]3=CNC=C3)OC

DOS

IR

Vibrations