Geometry & MOs

Info

ID:	321991
PubChem CID:	126667685
Reduced:	N6O20C47H52 (1)
Stoich.:	A6B20C47D52 (1)
Weight, g/mol:	339.96544
ΔH_f, kcal/mol:	-672.22
Dipole, Da:	19.83
IP(EA), eV:	-9.05(-1.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(2-bromo-4-chlorophenyl)ethynyl]naphthalene

Drug info:

Smile

C1CCN(C1)C2=CC(=C(C=C2)N(CC(=O)O)CC(=O)O)OCCOC3=C(C=C(C(=C3)[N+](=O)[O-])COC4=CC5=C(C=C4)C=C(C(=O)O5)C(=O)NC6CCC(CC6)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O

DOS

IR

Vibrations