Geometry & MOs

Info

ID:	422298
PubChem CID:	135117578
Reduced:	ON5C15H21 (1)
Stoich.:	AB5C15D21 (1)
Weight, g/mol:	326.210661
ΔH_f, kcal/mol:	1.13
Dipole, Da:	4.28
IP(EA), eV:	-9.42(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone

Drug info:

PubChemData

Smile

CC1=NC(=NC=C1C(=O)C)NCC2=CN=CN2CC(C)C

DOS

IR

Vibrations