Geometry & MOs

Info

ID:	349547
PubChem CID:	127275434
Reduced:	OS2N6C12H16 (1)
Stoich.:	AB2C6D12E16 (1)
Weight, g/mol:	375.20591
ΔH_f, kcal/mol:	49.62
Dipole, Da:	7.56
IP(EA), eV:	-9.23(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)-4-phenylazepane-1-carboxamide

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)NC2=NN=CS2)CC3=CSC=N3

DOS

IR

Vibrations