Geometry & MOs

Info

ID:	443279
PubChem CID:	135258369
Reduced:	N5O8C24H33 (1)
Stoich.:	A5B8C24D33 (1)
Weight, g/mol:	323.199762
ΔH_f, kcal/mol:	-317.04
Dipole, Da:	3.01
IP(EA), eV:	-9.32(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

Drug info:

PubChemData

Smile

CCCCCCCC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations