Geometry & MOs

Info

ID:	127281
PubChem CID:	50996881
Reduced:	P3N4C12O13H19 (1)
Stoich.:	A3B4C12D13E19 (1)
Weight, g/mol:	479.052954
ΔH_f, kcal/mol:	-717.82
Dipole, Da:	1.0
IP(EA), eV:	-8.66(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-chloro-2-hydroxy-3-pyrrolidin-3-ylsulfonylphenyl)-3-[2-(trifluoromethoxy)phenyl]urea

Drug info:

PubChemData

Smile

CC1=CN(C2=NC=NC(=C12)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

DOS

IR

Vibrations