Geometry & MOs

Info

ID:	183228
PubChem CID:	76994794
Reduced:	ClFON2H14C15 (1)
Stoich.:	ABCD2E14F15 (1)
Weight, g/mol:	306.093519
ΔH_f, kcal/mol:	-43.49
Dipole, Da:	4.91
IP(EA), eV:	-9.85(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC2C(=NC(=NC2=O)C3=C(C=C(C=C3)F)Cl)CC1

DOS

IR

Vibrations