Geometry & MOs

Info

ID:	229372
PubChem CID:	87567495
Reduced:	SN4O5C26H30 (1)
Stoich.:	AB4C5D26E30 (1)
Weight, g/mol:	508.178041
ΔH_f, kcal/mol:	-148.04
Dipole, Da:	6.98
IP(EA), eV:	-9.1(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidin-1-yl] 4-methylbenzenesulfonate;hydrate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1C[C@H](C[NH2+]C1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)N.O

DOS

IR

Vibrations