Geometry & MOs

Info

ID:	126589
PubChem CID:	50969005
Reduced:	O2N5C19H29 (1)
Stoich.:	A2B5C19D29 (1)
Weight, g/mol:	354.169191
ΔH_f, kcal/mol:	-48.26
Dipole, Da:	4.79
IP(EA), eV:	-9.71(-0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethyl]-1,3-benzoxazol-2-one

Drug info:

PubChemData

Smile

CC1=NN(N=N1)C23CC4CC(C2)CC(C4)(C3)NC(=O)C5(CCC5)COC

DOS

IR

Vibrations