Geometry & MOs

Info

ID:	168158
PubChem CID:	74930521
Reduced:	ClSF3O4N5C23H23 (1)
Stoich.:	ABC3D4E5F23G23 (1)
Weight, g/mol:	443.118274
ΔH_f, kcal/mol:	-261.34
Dipole, Da:	10.67
IP(EA), eV:	-9.11(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-chlorophenyl)methyl]-4-oxo-3-(pyridin-2-ylamino)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide

Drug info:

PubChemData

Smile

C1CC2C(CC1C(=O)NCC3=CC=C(C=C3)Cl)NC(=S)N(C2=O)NC4=CC=CC=N4.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations