Geometry & MOs

Info

ID:	193252
PubChem CID:	78364260
Reduced:	SN2O2C17H20 (1)
Stoich.:	AB2C2D17E20 (1)
Weight, g/mol:	433.174788
ΔH_f, kcal/mol:	-57.13
Dipole, Da:	5.19
IP(EA), eV:	-8.72(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

11-(difluoromethyl)-4-(1-ethylpyrazol-3-yl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]tridecan-6-one

Drug info:

PubChemData

Smile

CC(=O)CN1C2CCCCC2C(=O)N(C1=S)C3=CC=CC=C3

DOS

IR

Vibrations