Geometry & MOs

Info

ID:	231586
PubChem CID:	87574218
Reduced:	ClO3N4H13C19 (1)
Stoich.:	AB3C4D13E19 (1)
Weight, g/mol:	512.180602
ΔH_f, kcal/mol:	82.86
Dipole, Da:	5.07
IP(EA), eV:	-9.37(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[4-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]pyridin-3-yl]methoxy]-3-methylurea

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(C#N)C2=NN=C(C=C2)Cl)C3=CC(=CC=C3)[N+](=O)[O-]

DOS

IR

Vibrations