Geometry & MOs

Info

ID:	167133
PubChem CID:	74784943
Reduced:	SN2O5C20H27 (1)
Stoich.:	AB2C5D20E27 (1)
Weight, g/mol:	368.246378
ΔH_f, kcal/mol:	-118.78
Dipole, Da:	7.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.774328
Charge, e:	0

Chem-info

IUPAC name:

4-(azepan-1-yl)-1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-3-ol

Drug info:

PubChemData

Smile

CC1=C(N=C(O1)C2=C(C=C(C=C2)OC)OC)C[NH+](CC=C)C3CCS(=O)(=O)C3

DOS

IR

Vibrations