Geometry & MOs

Info

ID:	423747
PubChem CID:	135120151
Reduced:	ClSO2N3C9H12 (1)
Stoich.:	ABC2D3E9F12 (1)
Weight, g/mol:	395.173273
ΔH_f, kcal/mol:	-54.76
Dipole, Da:	4.05
IP(EA), eV:	-9.59(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S)-3-benzyl-1-(3,4-dihydro-2H-chromene-6-carbonyl)-4-hydroxypiperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=NC=C(C(=N1)N2CCS(=O)(=O)CC2)Cl

DOS

IR

Vibrations