Geometry & MOs

Info

ID:	88534
PubChem CID:	49955179
Reduced:	NCl2O2C20H20 (1)
Stoich.:	AB2C2D20E20 (1)
Weight, g/mol:	380.077041
ΔH_f, kcal/mol:	2.11
Dipole, Da:	1.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750022
Charge, e:	-1

Chem-info

IUPAC name:

N-[(3-methylthiophen-2-yl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;chloride

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1Cl)C2=CC=C(O2)CNCC(C3=CC=CC=C3)O.[Cl-]

DOS

IR

Vibrations