Geometry & MOs

Info

ID:	137142
PubChem CID:	52158144
Reduced:	SN2O5C18H18 (1)
Stoich.:	AB2C5D18E18 (1)
Weight, g/mol:	422.175419
ΔH_f, kcal/mol:	-169.23
Dipole, Da:	3.2
IP(EA), eV:	-8.92(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

Drug info:

PubChemData

Smile

CCC1=CC(=C(S1)NC(=O)[C@]2(C(=O)NC3=CC=CC=C3O2)C)C(=O)OC

DOS

IR

Vibrations