Geometry & MOs

Info

ID:	159189
PubChem CID:	57264348
Reduced:	ClO2N5C24H33 (1)
Stoich.:	AB2C5D24E33 (1)
Weight, g/mol:	389.195071
ΔH_f, kcal/mol:	-40.75
Dipole, Da:	5.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.802686
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[2-[2-hydroxy-3-(4-hydroxyphenoxy)propyl]pyrrol-2-yl]ethyl]morpholine-4-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C(=O)N)OCCCCCCCCCCCC[N+]2=CNC3=C2N=CN=C3Cl

DOS

IR

Vibrations