Geometry & MOs

Info

ID:	183229
PubChem CID:	76994795
Reduced:	ClFON2C16H16 (1)
Stoich.:	ABCD2E16F16 (1)
Weight, g/mol:	284.152478
ΔH_f, kcal/mol:	-50.29
Dipole, Da:	5.51
IP(EA), eV:	-9.61(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CCC2C(=NC(=NC2=O)CC3=C(C=CC=C3Cl)F)CC1

DOS

IR

Vibrations