Geometry & MOs

Info

ID:	291998
PubChem CID:	114003976
Reduced:	BrOSN3C12H14 (1)
Stoich.:	ABCD3E12F14 (1)
Weight, g/mol:	254.272199
ΔH_f, kcal/mol:	34.21
Dipole, Da:	4.49
IP(EA), eV:	-8.82(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-ethyl-1-(7-methyloctyl)-1,4-diazepane

Drug info:

PubChemData

Smile

CCCSCC1=NOC(=N1)C2=CC(=C(C=C2)Br)N

DOS

IR

Vibrations