Geometry & MOs

Info

ID:	43442
PubChem CID:	10321304
Reduced:	O4N5C23H35 (1)
Stoich.:	A4B5C23D35 (1)
Weight, g/mol:	445.171165
ΔH_f, kcal/mol:	-159.71
Dipole, Da:	6.3
IP(EA), eV:	-9.23(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate

Drug info:

PubChemData

Smile

CN[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)C(=O)NC

DOS

IR

Vibrations