Geometry & MOs

Info

ID:	419108
PubChem CID:	135107522
Reduced:	N2O3C12H17 (2)
Stoich.:	A2B3C12D17 (2)
Weight, g/mol:	338.174276
ΔH_f, kcal/mol:	-253.73
Dipole, Da:	7.86
IP(EA), eV:	-8.75(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@@H](C(=O)NCCCN(CCCC(=O)N1)C(=O)CC2=CC3=C(C=C2)OCO3)C(C)C

DOS

IR

Vibrations