Geometry & MOs

Info

ID:	417447
PubChem CID:	135094478
Reduced:	SN3O5C20H25 (1)
Stoich.:	AB3C5D20E25 (1)
Weight, g/mol:	395.173273
ΔH_f, kcal/mol:	-138.93
Dipole, Da:	4.37
IP(EA), eV:	-9.7(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[3-(4-hydroxyphenyl)benzoyl]piperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2=CC=NO2)S(=O)(=O)N3CC[C@]4(CCCN([C@@H]4C3)C)C(=O)O

DOS

IR

Vibrations