Geometry & MOs

Info

ID:	416562
PubChem CID:	135089683
Reduced:	ON7C21H29 (1)
Stoich.:	AB7C21D29 (1)
Weight, g/mol:	321.151098
ΔH_f, kcal/mol:	12.68
Dipole, Da:	3.8
IP(EA), eV:	-8.61(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone

Drug info:

PubChemData

Smile

CC(C)NC1=NC=C(C=N1)C(=O)N2CCCC3(C2)CCC4=CN=C(N=C34)N(C)C

DOS

IR

Vibrations