Geometry & MOs

Info

ID:	173906
PubChem CID:	75696829
Reduced:	ClN3O4C25H29 (1)
Stoich.:	AB3C4D25E29 (1)
Weight, g/mol:	458.148274
ΔH_f, kcal/mol:	-149.11
Dipole, Da:	5.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759280
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)C(C(=O)[O-])NC(=O)CC(CNC(=O)C1CC2=CC=CC=C2CN1)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations