Geometry & MOs

Info

ID:

144107

PubChem CID:

53312622

Reduced:

ClO2N3C21H21 (1)

Stoich.:

AB2C3D21E21 (1)

Weight, g/mol:

317.047514

ΔHf, kcal/mol:

79.81

Dipole, Da:

2.69

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.982709

Charge, e:

 -1

Chem-info

IUPAC name:

methyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate;chloride

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2C3=CC=CC=C3N(C2=N)CC(C4=CC=CO4)O.[Cl-]

DOS

IR

Vibrations