Geometry & MOs

Info

ID:

193030

PubChem CID:

78337566

Reduced:

O2S2N3H23C24 (1)

Stoich.:

A2B2C3D23E24 (1)

Weight, g/mol:

507.230411

ΔHf, kcal/mol:

10.25

Dipole, Da:

5.69

IP(EA), eV:

 -8.66(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-4-[(4-methylphenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)CSC3=NC(=O)C4C5=C(CCCC5)SC4=N3

DOS

IR

Vibrations