Geometry & MOs

Info

ID:	415726
PubChem CID:	135088726
Reduced:	FN2O5C16H17 (1)
Stoich.:	AB2C5D16E17 (1)
Weight, g/mol:	402.251858
ΔH_f, kcal/mol:	-168.02
Dipole, Da:	5.54
IP(EA), eV:	-9.31(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C2=C(C(=NO2)NCC3CCOC3)C(=O)O)F

DOS

IR

Vibrations