Geometry & MOs

Info

ID:	418283
PubChem CID:	135104069
Reduced:	SN2O4C19H22 (1)
Stoich.:	AB2C4D19E22 (1)
Weight, g/mol:	326.149124
ΔH_f, kcal/mol:	-123.11
Dipole, Da:	6.26
IP(EA), eV:	-9.74(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2H-benzotriazol-5-yl-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

C1[C@H]([C@H](CN1C(=O)CCS(=O)(=O)C2=CC=CC=C2)O)CC3=CC=NC=C3

DOS

IR

Vibrations