Geometry & MOs

Info

ID:	192359
PubChem CID:	78260468
Reduced:	OS2N5C27H30 (1)
Stoich.:	AB2C5D27E30 (1)
Weight, g/mol:	401.17597
ΔH_f, kcal/mol:	94.95
Dipole, Da:	5.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.817111
Charge, e:	1

Chem-info

IUPAC name:

1-[4-benzyl-5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl-dimethylazanium

Drug info:

PubChemData

Smile

CC(C1=NN=C(N1CC2=CC=CC=C2)SCC(=O)NC3=CC=CC=C3SC4=CC=CC=C4)[NH+](C)C

DOS

IR

Vibrations