Geometry & MOs

Info

ID:	137299
PubChem CID:	52185593
Reduced:	SO3N4C18H23 (1)
Stoich.:	AB3C4D18E23 (1)
Weight, g/mol:	374.141262
ΔH_f, kcal/mol:	-2.23
Dipole, Da:	7.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.036912
Charge, e:	0

Chem-info

IUPAC name:

1-(4-methyl-3-nitrophenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)NC[C@@H](C2=CC=CS2)[NH+]3CCCC3)[N+](=O)[O-]

DOS

IR

Vibrations