Geometry & MOs

Info

ID:	64090
PubChem CID:	29196092
Reduced:	SN3O4C27H27 (1)
Stoich.:	AB3C4D27E27 (1)
Weight, g/mol:	312.111007
ΔH_f, kcal/mol:	-88.1
Dipole, Da:	4.0
IP(EA), eV:	-8.61(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,4-dihydro-1H-isoquinolin-2-yl-(2-methoxy-5-nitrophenyl)methanone

Drug info:

PubChemData

Smile

COC1=CC=CC=C1NC(=O)C[C@@H]2C(=O)N(C(=NC3=CC=CC4=CC=CC=C43)S2)C[C@@H]5CCCO5

DOS

IR

Vibrations