Geometry & MOs

Info

ID:	165991
PubChem CID:	74622297
Reduced:	ClFN2S2O5H17C18 (1)
Stoich.:	ABC2D2E5F17G18 (1)
Weight, g/mol:	288.195011
ΔH_f, kcal/mol:	-180.03
Dipole, Da:	6.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.114994
Charge, e:	0

Chem-info

IUPAC name:

2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CN(C1CCS(=O)(=O)C1)C(=O)C2=CC(=C(C=C2)Cl)[N-]S(=O)(=O)C3=CC=C(C=C3)F

DOS

IR

Vibrations