Geometry & MOs

Info

ID:	128678
PubChem CID:	51053873
Reduced:	OF2N5H15C20 (1)
Stoich.:	AB2C5D15E20 (1)
Weight, g/mol:	359.130363
ΔH_f, kcal/mol:	5.13
Dipole, Da:	4.32
IP(EA), eV:	-9.38(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-(1-tert-butyl-7-oxo-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-4-yl)benzoate

Drug info:

PubChemData

Smile

CC1=C(N=CC=C1)NC(=O)C2=C(N(N=C2)C3=CC(=CC(=C3)F)F)N4C=CC=C4

DOS

IR

Vibrations