Geometry & MOs

Info

ID:	126136
PubChem CID:	50952990
Reduced:	ON5C17H29 (1)
Stoich.:	AB5C17D29 (1)
Weight, g/mol:	388.201159
ΔH_f, kcal/mol:	-32.43
Dipole, Da:	4.93
IP(EA), eV:	-8.71(0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-pyridin-3-yl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]benzamide

Drug info:

PubChemData

Smile

CCCN1C(=C(C(=N1)C)CNC(=O)[C@@]23CNC[C@@H]2CN(C3)C)C

DOS

IR

Vibrations