Geometry & MOs

Info

ID:	448505
PubChem CID:	135291409
Reduced:	ClS2O3N4H19C20 (1)
Stoich.:	AB2C3D4E19F20 (1)
Weight, g/mol:	550.322023
ΔH_f, kcal/mol:	-67.21
Dipole, Da:	4.84
IP(EA), eV:	-8.76(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-(3,4-diaminophenyl)-1-[3-fluoro-5-methyl-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]benzene-1,2-diamine

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=S)NCC2=CSC3=C2CN(C3=O)C4CCC(=O)NC4=O)Cl

DOS

IR

Vibrations