Geometry & MOs

Info

ID:	77402
PubChem CID:	48428589
Reduced:	OS2F3N3C16H16 (1)
Stoich.:	AB2C3D3E16F16 (1)
Weight, g/mol:	389.224932
ΔH_f, kcal/mol:	-139.89
Dipole, Da:	3.42
IP(EA), eV:	-8.81(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)C2=CC=C(C=C2)SC(F)(F)F)C3=NC=CS3

DOS

IR

Vibrations