Geometry & MOs

Info

ID:	38179
PubChem CID:	8027830
Reduced:	S2N3O3C15H15 (1)
Stoich.:	A2B3C3D15E15 (1)
Weight, g/mol:	219.125929
ΔH_f, kcal/mol:	-55.6
Dipole, Da:	2.08
IP(EA), eV:	-9.53(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-2-propyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Drug info:

PubChemData

Smile

C1[C@@H]2[C@H](CS1(=O)=O)SC(=NC(=O)CC#N)N2CC3=CC=CC=C3

DOS

IR

Vibrations