Geometry & MOs

Info

ID:	381220
PubChem CID:	134971884
Reduced:	SO3H11C14 (1)
Stoich.:	AB3C11D14 (1)
Weight, g/mol:	349.179027
ΔH_f, kcal/mol:	-31.54
Dipole, Da:	6.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.887356
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-2-(benzylamino)-4-(3-phenyl-1H-pyrazol-5-yl)butanoate

Drug info:

PubChemData

Smile

C1[C@H]([C@@H](OC1=O)C2=C[CH]C=C2)C(=O)C3=CC=CS3

DOS

IR

Vibrations