Geometry & MOs

Info

ID:	61951
PubChem CID:	26716198
Reduced:	SN2O3H20C21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	425.267842
ΔH_f, kcal/mol:	-42.97
Dipole, Da:	3.84
IP(EA), eV:	-8.93(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1-adamantyl)-3-[3-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]urea

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CC(=O)NNC(=O)CSC2=CC3=CC=CC=C3C=C2

DOS

IR

Vibrations