Geometry & MOs

Info

ID:	193061
PubChem CID:	78337597
Reduced:	Cl2O2N3H11C21 (1)
Stoich.:	A2B2C3D11E21 (1)
Weight, g/mol:	371.220892
ΔH_f, kcal/mol:	90.56
Dipole, Da:	5.93
IP(EA), eV:	-9.23(-2.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(2-hydroxy-3-prop-2-ynoxypropyl)-2-[(2-methylphenyl)methyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1=CC2C(=NC(=NC2=O)C(=CC3=CC=C(O3)C4=CC(=C(C=C4)Cl)Cl)C#N)C=C1

DOS

IR

Vibrations