Geometry & MOs

Info

ID:	140123
PubChem CID:	52651899
Reduced:	NOC9H10 (3)
Stoich.:	ABC9D10 (3)
Weight, g/mol:	443.220892
ΔH_f, kcal/mol:	-37.94
Dipole, Da:	8.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.948390
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[3-[[4-[ethyl(propan-2-yl)amino]phenyl]carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide

Drug info:

PubChemData

Smile

CC[NH+](C1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)NC(=O)[C@@H]3CC4=CC=CC=C4O3)C(C)C

DOS

IR

Vibrations