Geometry & MOs

Info

ID:	126916
PubChem CID:	50984443
Reduced:	FN3O4C19H22 (1)
Stoich.:	AB3C4D19E22 (1)
Weight, g/mol:	351.169525
ΔH_f, kcal/mol:	-150.47
Dipole, Da:	4.63
IP(EA), eV:	-9.59(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(1,3-benzoxazol-2-ylmethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone

Drug info:

PubChemData

Smile

CCOC(=O)C1CCCN(C1)C(=O)CCC2=NC(=NO2)C3=CC=CC=C3F

DOS

IR

Vibrations