Geometry & MOs

Info

ID:	449108
PubChem CID:	135296028
Reduced:	NSO2C6H13 (1)
Stoich.:	ABC2D6E13 (1)
Weight, g/mol:	425.146345
ΔH_f, kcal/mol:	-96.46
Dipole, Da:	0.23
IP(EA), eV:	-8.89(0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-5-fluoropyrimidine-2-carboxamide

Drug info:

PubChemData

Smile

CC(NCC(=O)OC)SC

DOS

IR

Vibrations