Geometry & MOs

Info

ID:	360242
PubChem CID:	127300885
Reduced:	SO3N5C18H31 (1)
Stoich.:	AB3C5D18E31 (1)
Weight, g/mol:	396.227374
ΔH_f, kcal/mol:	-93.2
Dipole, Da:	2.1
IP(EA), eV:	-8.92(0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone

Drug info:

PubChemData

Smile

CCN1C=C(C=N1)CN2CCCN(CC2)C(=O)CN(C)C3CCS(=O)(=O)C3

DOS

IR

Vibrations