Geometry & MOs

Info

ID:	140122
PubChem CID:	52651769
Reduced:	ClN2O3C21H25 (1)
Stoich.:	AB2C3D21E25 (1)
Weight, g/mol:	444.228717
ΔH_f, kcal/mol:	-84.86
Dipole, Da:	2.93
IP(EA), eV:	-8.1(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[4-[[3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]benzoyl]amino]phenyl]-ethyl-propan-2-ylazanium

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)Cl)O[C@H](C)C(=O)N2CCN(CC2)C3=CC=CC=C3OC

DOS

IR

Vibrations