Geometry & MOs

Info

ID:	128659
PubChem CID:	51053617
Reduced:	O2N5H23C25 (1)
Stoich.:	A2B5C23D25 (1)
Weight, g/mol:	419.141596
ΔH_f, kcal/mol:	43.74
Dipole, Da:	7.42
IP(EA), eV:	-9.56(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(1-tert-butyl-7-oxo-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-4-yl)phenoxy]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(CCNC(=O)C(=O)NC2=CC(=CC=C2)N3C=NN=C3)C4=CC=CC=C4

DOS

IR

Vibrations