Geometry & MOs

Info

ID:	224036
PubChem CID:	85337246
Reduced:	ClSN2O5H19C24 (1)
Stoich.:	ABC2D5E19F24 (1)
Weight, g/mol:	495.12288
ΔH_f, kcal/mol:	-119.21
Dipole, Da:	4.0
IP(EA), eV:	-8.41(-2.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(3-cyanophenyl)phenyl]-3-(5,6-dichloropyridin-3-yl)-1-[2-(2-hydroxypyrrolidin-1-yl)ethyl]urea

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2=CC=CC(=C3NC4=C(N3)C5C(=O)C=CC=C5C(=C4)S(=O)(=O)O)C2=O.Cl

DOS

IR

Vibrations