Geometry & MOs

Info

ID:	390303
PubChem CID:	134998413
Reduced:	ClFNO2C24H27 (1)
Stoich.:	ABCD2E24F27 (1)
Weight, g/mol:	255.147058
ΔH_f, kcal/mol:	-130.84
Dipole, Da:	4.73
IP(EA), eV:	-8.56(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (4S,5R,6R)-4-[(2-methylpropan-2-yl)oxy]-7-oxo-1-azabicyclo[3.2.0]heptane-6-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=CC2=C1O[C@@]3(C[C@H]2NC4=CC=C(C=C4)Cl)CC5(CCCCC5)CO3)F

DOS

IR

Vibrations