Geometry & MOs

Info

ID:

133333

PubChem CID:

51510632

Reduced:

SO2N7C19H20 (1)

Stoich.:

AB2C7D19E20 (1)

Weight, g/mol:

438.117076

ΔHf, kcal/mol:

108.11

Dipole, Da:

11.24

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.907468

Charge, e:

 -1

Chem-info

IUPAC name:

2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)C2=C(N(C(=C2)C)C3=NN=C[N-]3)C)C4=C(OC=C4)C

DOS

IR

Vibrations