Geometry & MOs

Info

ID:	312767
PubChem CID:	126608419
Reduced:	BrNSO4H14C17 (1)
Stoich.:	ABCD4E14F17 (1)
Weight, g/mol:	433.30529
ΔH_f, kcal/mol:	-93.53
Dipole, Da:	6.76
IP(EA), eV:	-9.12(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl N-[6-oxo-5-(1,4,7,10-tetrazacyclododec-1-yl)heptyl]carbamate

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC2=C(N1S(=O)(=O)C3=CC=CC=C3)C=C(C=C2)Br

DOS

IR

Vibrations