Geometry & MOs

Info

ID:	144112
PubChem CID:	53313833
Reduced:	ClN2O5C16H24 (1)
Stoich.:	AB2C5D16E24 (1)
Weight, g/mol:	454.200978
ΔH_f, kcal/mol:	-141.81
Dipole, Da:	2.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750022
Charge, e:	-1

Chem-info

IUPAC name:

2-[(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;chloride

Drug info:

PubChemData

Smile

C1CN(CCN1CCO)CC(COC2=CC3=C(C=C2)OCO3)O.[Cl-]

DOS

IR

Vibrations