Geometry & MOs

Info

ID:	297601
PubChem CID:	117623319
Reduced:	SN2H32C45 (1)
Stoich.:	AB2C32D45 (1)
Weight, g/mol:	452.267508
ΔH_f, kcal/mol:	179.55
Dipole, Da:	0.99
IP(EA), eV:	-7.92(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzoate

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2C3=C1C=C(C=C3)N(C4=CC=CC=C4)C5=CC=CC6=C5C7=CC=CC=C7N6C8=CC9=C(C=C8)SC1=CC=CC=C19)C

DOS

IR

Vibrations