Geometry & MOs

Info

ID:	135841
PubChem CID:	51945873
Reduced:	O3N4C22H35 (1)
Stoich.:	A3B4C22D35 (1)
Weight, g/mol:	337.142641
ΔH_f, kcal/mol:	-105.77
Dipole, Da:	4.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752513
Charge, e:	0

Chem-info

IUPAC name:

[(1R)-2-amino-2-oxo-1-phenylethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate

Drug info:

PubChemData

Smile

C[NH+](C)[C@H](CNC(=O)NC1=CC=C(C=C1)NC(=O)[C@H]2CCCO2)C3CCCCC3

DOS

IR

Vibrations