Geometry & MOs

Info

ID:	371748
PubChem CID:	131271459
Reduced:	NOF2H11C12 (1)
Stoich.:	ABC2D11E12 (1)
Weight, g/mol:	182.141913
ΔH_f, kcal/mol:	-101.97
Dipole, Da:	5.45
IP(EA), eV:	-10.39(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3S)-3-propan-2-yl-1,4-oxazepan-5-yl]acetonitrile

Drug info:

PubChemData

Smile

CCC1=C(C(=CC(=C1)C(=O)C)C(F)F)C#N

DOS

IR

Vibrations