Geometry & MOs

Info

ID:	308141
PubChem CID:	125317126
Reduced:	NSO11C21H31 (1)
Stoich.:	ABC11D21E31 (1)
Weight, g/mol:	490.22162
ΔH_f, kcal/mol:	-515.08
Dipole, Da:	7.33
IP(EA), eV:	-8.39(0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[bis[(3S)-5-hydroxy-3-methyl-3H-pyrazol-4-yl]methyl]-2-methoxyphenyl] 4-tert-butylbenzoate

Drug info:

PubChemData

Smile

CC(=O)O[C@@H]1CC(C[C@@H](C1OC(=O)C)OC(=O)C)(C(=O)N[C@@H](CCSC)C(=O)OC)OC(=O)C

DOS

IR

Vibrations