Geometry & MOs

Info

ID:	223785
PubChem CID:	85335565
Reduced:	SCl3N3O3C25H30 (1)
Stoich.:	AB3C3D3E25F30 (1)
Weight, g/mol:	550.195853
ΔH_f, kcal/mol:	-115.41
Dipole, Da:	0.52
IP(EA), eV:	-9.06(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)N2C(NC3CCCCC3C2=O)C(C)N(C)S(=O)(=O)C4=C(C=C(C=C4Cl)Cl)Cl)C

DOS

IR

Vibrations