Geometry & MOs

Info

ID:	38049
PubChem CID:	8026624
Reduced:	NO4C22H24 (1)
Stoich.:	AB4C22D24 (1)
Weight, g/mol:	399.103094
ΔH_f, kcal/mol:	-94.35
Dipole, Da:	10.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.912658
Charge, e:	1

Chem-info

IUPAC name:

[(1S)-1-(3,4-dichlorophenyl)ethyl]-[[4-(phenylcarbamoyl)phenyl]methyl]azanium

Drug info:

PubChemData

Smile

CC1=C(C2=C(C=C1)C(=CC(=O)O2)C[NH+](C)CC3=CC4=C(C=C3)OCCO4)C

DOS

IR

Vibrations