Geometry & MOs

Info

ID:	144580
PubChem CID:	53386794
Reduced:	O6N7C29H29 (1)
Stoich.:	A6B7C29D29 (1)
Weight, g/mol:	432.112837
ΔH_f, kcal/mol:	-59.1
Dipole, Da:	7.3
IP(EA), eV:	-9.26(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[(R)-(4-chlorophenyl)-[(3S)-5-methyl-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate

Drug info:

PubChemData

Smile

CC(C)C(=O)NC1=NC2=C(C(=N1)OCCC3=CC=C(C=C3)[N+](=O)[O-])N=CN2[C@H]4C[C@H]5CO[C@@H](N5C4=O)C6=CC=CC=C6

DOS

IR

Vibrations