Geometry & MOs

Info

ID:	179034
PubChem CID:	76424357
Reduced:	ClN2O4C16H17 (1)
Stoich.:	AB2C4D16E17 (1)
Weight, g/mol:	341.160023
ΔH_f, kcal/mol:	-138.5
Dipole, Da:	3.4
IP(EA), eV:	-9.89(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-phenyl-7-[2-(tetrazol-1-yl)acetyl]-1,2,3,4a,5,6,8,8a-octahydropyrido[3,4-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CN(CC(C1CO)O)C(=O)C2C=NC3=C(C2=O)C=CC(=C3)Cl

DOS

IR

Vibrations