Geometry & MOs

Info

ID:	306230
PubChem CID:	125003128
Reduced:	O3N4C21H32 (1)
Stoich.:	A3B4C21D32 (1)
Weight, g/mol:	395.209658
ΔH_f, kcal/mol:	-126.5
Dipole, Da:	8.09
IP(EA), eV:	-9.05(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]phenyl]benzoic acid

Drug info:

PubChemData

Smile

CC(C)[C@H]1COC(=O)N1C2=NC(=CN=C2)CC3CCN(CC3)C(=O)C(C)(C)C

DOS

IR

Vibrations