Geometry & MOs

Info

ID:	39446
PubChem CID:	8140828
Reduced:	N2O3C10H10 (2)
Stoich.:	A2B3C10D10 (2)
Weight, g/mol:	410.141262
ΔH_f, kcal/mol:	-106.04
Dipole, Da:	4.6
IP(EA), eV:	-9.28(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)O[C@@H](C)C(=O)NN2C(=O)[C@](NC2=O)(C)C3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations