Geometry & MOs

Info

ID:	188472
PubChem CID:	77722088
Reduced:	ON2C27H35 (1)
Stoich.:	AB2C27D35 (1)
Weight, g/mol:	471.284555
ΔH_f, kcal/mol:	72.71
Dipole, Da:	4.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.756311
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[2-[[2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[2-(dimethylamino)ethyl]acetamide

Drug info:

PubChemData

Smile

CC1=C2C(CCC(=O)[N+]2(C)C3=CC=CC=C3C#N)(C4CCC5(CCCC5C4C1)C)C

DOS

IR

Vibrations