Geometry & MOs

Info

ID:	228395
PubChem CID:	87564193
Reduced:	O5N11H57C59 (1)
Stoich.:	A5B11C57D59 (1)
Weight, g/mol:	350.87557
ΔH_f, kcal/mol:	66.31
Dipole, Da:	13.02
IP(EA), eV:	-7.96(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-bromo-2-iodo-4-(1-isocyanatoethyl)benzene

Drug info:

Smile

CC1=C(C2=CC=CC=C2C=N1)C3=C(C=CC(=C3)C(=O)C4=NC5=C(N4)C=C(C=C5)C(=O)N6CCNCC6)C#N.CN(C)C1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C(=O)C4=CCC(C(=C4)C5=CC=CC=C5)(C(=O)N)OC

DOS

IR

Vibrations