Geometry & MOs

Info

ID:	160502
PubChem CID:	57309850
Reduced:	ClN3O3H8C13 (1)
Stoich.:	AB3C3D8E13 (1)
Weight, g/mol:	481.17288
ΔH_f, kcal/mol:	-26.29
Dipole, Da:	4.23
IP(EA), eV:	-10.32(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[(4-bromo-3,5-diethyl-2,6-dimethylphenyl)-(1H-pyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanol

Drug info:

PubChemData

Smile

CN1C(=O)C2=C(C1(C#N)C(C#N)C(=O)O)C=C(C=C2)Cl

DOS

IR

Vibrations