Geometry & MOs

Info

ID:	38206
PubChem CID:	8027968
Reduced:	N2O5C22H31 (1)
Stoich.:	A2B5C22D31 (1)
Weight, g/mol:	379.225977
ΔH_f, kcal/mol:	-172.03
Dipole, Da:	3.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752254
Charge, e:	0

Chem-info

IUPAC name:

(3S)-N-[(2R)-1-(2,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CCC1=CC(=O)OC2=C1C=CC(=C2C)O[C@H](C)C(=O)NCCC[NH+]3CCOCC3

DOS

IR

Vibrations