Geometry & MOs

Info

ID:	169539
PubChem CID:	75117940
Reduced:	FN4O5H21C22 (1)
Stoich.:	AB4C5D21E22 (1)
Weight, g/mol:	445.112999
ΔH_f, kcal/mol:	-163.27
Dipole, Da:	12.07
IP(EA), eV:	-9.3(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[(5,6-dimethyl-4-oxo-4aH-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

Drug info:

PubChemData

Smile

CC1C(NN2C1=NC(=O)CC2C(=O)NC3=C(C=CC(=C3)C(=O)O)OC)C4=CC=C(C=C4)F

DOS

IR

Vibrations