Geometry & MOs

Info

ID:	149547
PubChem CID:	53789220
Reduced:	SH2O2C4 (1)
Stoich.:	AB2C2D4 (1)
Weight, g/mol:	602.300539
ΔH_f, kcal/mol:	-25.85
Dipole, Da:	3.77
IP(EA), eV:	-9.63(-2.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-[4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl] 2,3-dimethylbenzoate

Drug info:

PubChemData

Smile

C1=CC(=S)OC1=O

DOS

IR

Vibrations