Geometry & MOs

Info

ID:	133151
PubChem CID:	51485093
Reduced:	F3O3N4H15C20 (1)
Stoich.:	A3B3C4D15E20 (1)
Weight, g/mol:	428.140593
ΔH_f, kcal/mol:	-189.29
Dipole, Da:	4.37
IP(EA), eV:	-9.27(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-cyanophenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)[C@@H](C(=O)NC2=CC=CC(=C2)C(F)(F)F)OC(=O)C3=NC=CN=C3N

DOS

IR

Vibrations