Geometry & MOs

Info

ID:	139322
PubChem CID:	52510077
Reduced:	OSN8H15C16 (1)
Stoich.:	ABC8D15E16 (1)
Weight, g/mol:	355.189592
ΔH_f, kcal/mol:	132.33
Dipole, Da:	7.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.791275
Charge, e:	0

Chem-info

IUPAC name:

1-(3-methoxyphenyl)-3-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2C(=NN=C2SCC3=NC4=NC(=NN4C(=C3)[O-])N)C

DOS

IR

Vibrations