Geometry & MOs

Info

ID:	422861
PubChem CID:	135118531
Reduced:	O5N6C29H38 (1)
Stoich.:	A5B6C29D38 (1)
Weight, g/mol:	298.190595
ΔH_f, kcal/mol:	-155.44
Dipole, Da:	5.66
IP(EA), eV:	-8.71(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(6-propan-2-ylpyrimidin-4-yl)-4-pyrimidin-2-yl-1,4-diazepane

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@@H](C(=O)NCCCN(CCCC(=O)N1)C(=O)CCC2=C(ON=C2C)C)CC3=CNC4=CC=CC=C43

DOS

IR

Vibrations