Geometry & MOs

Info

ID:	143211
PubChem CID:	53164750
Reduced:	FO2N4C18H21 (1)
Stoich.:	AB2C4D18E21 (1)
Weight, g/mol:	332.144868
ΔH_f, kcal/mol:	-66.16
Dipole, Da:	3.95
IP(EA), eV:	-8.27(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(azepan-1-yl)pyrimidin-5-yl]-2,4-difluorobenzamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)NC2=CN=C(N=C2)N3CCCCCC3)F

DOS

IR

Vibrations