Geometry & MOs

Info

ID:	416100
PubChem CID:	135089108
Reduced:	N3O3C20H25 (1)
Stoich.:	A3B3C20D25 (1)
Weight, g/mol:	379.120192
ΔH_f, kcal/mol:	-85.21
Dipole, Da:	6.87
IP(EA), eV:	-9.02(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S)-1-(3H-benzimidazol-5-ylsulfonyl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

C1[C@H]([C@@H](CN1CCCOC2=CC=C(C=C2)C(=O)N)O)CC3=CC=CC=N3

DOS

IR

Vibrations