Geometry & MOs

Info

ID:	173905
PubChem CID:	75696490
Reduced:	ON5C27H42 (1)
Stoich.:	AB5C27D42 (1)
Weight, g/mol:	470.184659
ΔH_f, kcal/mol:	38.29
Dipole, Da:	6.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752855
Charge, e:	-1

Chem-info

IUPAC name:

2-[[3-(4-chlorophenyl)-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoyl]amino]-3-methylbutanoate

Drug info:

PubChemData

Smile

CC1=CC(C(CC1CC2=NN=C(O2)C3=CC=C(C=C3)N(C)C)C(C)C)C[NH+]4CCN(CC4)C

DOS

IR

Vibrations