Geometry & MOs

Info

ID:	437974
PubChem CID:	135227427
Reduced:	ClSN2F3O3H16C21 (1)
Stoich.:	ABC2D3E3F16G21 (1)
Weight, g/mol:	483.196963
ΔH_f, kcal/mol:	-222.43
Dipole, Da:	3.57
IP(EA), eV:	-9.37(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[4-(1,1-difluoroethoxy)-2-propoxycyclohepta-1,3,5-trien-1-yl]-3-(pyrimidin-2-ylmethyl)-4,5-dihydro-1,3-benzoxazepin-2-one

Drug info:

PubChemData

Smile

CC1=CSC(=N1)CN2CC3=C(C=CC(=C3)C4=C(C(=C(C=C4)OC(F)(F)F)C)Cl)OC2=O

DOS

IR

Vibrations