Geometry & MOs

Info

ID:	133352
PubChem CID:	51512961
Reduced:	S2N3O3C21H34 (1)
Stoich.:	A2B3C3D21E34 (1)
Weight, g/mol:	388.238888
ΔH_f, kcal/mol:	-158.43
Dipole, Da:	4.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754665
Charge, e:	1

Chem-info

IUPAC name:

(2R)-N-naphthalen-1-yl-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]propanamide

Drug info:

PubChemData

Smile

CC1=C([N+](=C(N1)SCC(=O)N([C@@H]2CCS(=O)(=O)C2)C3CCCC3)C4CCCC4)C

DOS

IR

Vibrations