Geometry & MOs

Info

ID:	88554
PubChem CID:	49955398
Reduced:	ClSO2N5C18H19 (1)
Stoich.:	ABC2D5E18F19 (1)
Weight, g/mol:	412.076562
ΔH_f, kcal/mol:	102.62
Dipole, Da:	5.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.796016
Charge, e:	-1

Chem-info

IUPAC name:

N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;chloride

Drug info:

PubChemData

Smile

C1OC2=C(O1)C=C(C=C2)CNCCCSC3=NN=NN3C4=CC=CC=C4.[Cl-]

DOS

IR

Vibrations