Geometry & MOs

Info

ID:	435379
PubChem CID:	135191329
Reduced:	F3N3O3C22H24 (1)
Stoich.:	A3B3C3D22E24 (1)
Weight, g/mol:	253.215413
ΔH_f, kcal/mol:	-259.14
Dipole, Da:	2.51
IP(EA), eV:	-9.64(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2,3-dimethyl-1,3,4,6,7,8-hexahydropyrazolo[4,3-c]azepin-5-yl)-2,2-dimethylpropan-1-ol

Drug info:

PubChemData

Smile

CC1=CC(=C(C=N1)C(=O)O)NC(=O)N2C[C@H]3CC(C[C@H]3C2)C4C=CC=CC4C(F)(F)F

DOS

IR

Vibrations