Geometry & MOs

Info

ID:	167906
PubChem CID:	74893978
Reduced:	ClFO3N6C19H23 (1)
Stoich.:	ABC3D6E19F23 (1)
Weight, g/mol:	411.215806
ΔH_f, kcal/mol:	-122.66
Dipole, Da:	4.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.824214
Charge, e:	0

Chem-info

IUPAC name:

N-(1,3-benzodioxol-5-ylmethyl)-6-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)cyclohex-3-ene-1-carboxamide

Drug info:

PubChemData

Smile

CN1C2=NC(=[N+](C2C(=O)N(C1=O)C)CC3=CC=CC=C3F)NCCNC(=O)CCCl

DOS

IR

Vibrations