Geometry & MOs

Info

ID:	126899
PubChem CID:	50983379
Reduced:	FN2O5C19H23 (1)
Stoich.:	AB2C5D19E23 (1)
Weight, g/mol:	323.059217
ΔH_f, kcal/mol:	-247.45
Dipole, Da:	2.13
IP(EA), eV:	-9.18(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2,6-dichlorophenyl)methyl]-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one

Drug info:

PubChemData

Smile

CC(C)C[C@@]1([C@@H]2[C@H]([C@H](N1)C3=C(C=CC(=C3)F)O)C(=O)N(C2=O)C)C(=O)OC

DOS

IR

Vibrations