Geometry & MOs

Info

ID:	404073
PubChem CID:	135064830
Reduced:	O2N4H19C36 (2)
Stoich.:	A2B4C19D36 (2)
Weight, g/mol:	383.188529
ΔH_f, kcal/mol:	1028.14
Dipole, Da:	16.79
IP(EA), eV:	-6.87(-3.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propan-2-yl 2-[(1-phenyl-1H-isoquinolin-2-yl)methyl]benzoate

Drug info:

Smile

C1=CC=C2C(=C1)C=CC3=C2C4=C(C=CC5=CC=CC=C54)OC6=CC=CC7=C6C8=NC7=NC9=C1C=CC=C2C1=C(N9)N=C1C4=C(C=CC=C4OC4=C(C5=CC=CC=C5C=C4)C4=C(O2)C=CC2=CC=CC=C24)C(=N1)N=C1C2=C(C(=CC=C2)O3)C(=N8)N1

DOS

IR

Vibrations