Geometry & MOs

Info

ID:	243574
PubChem CID:	99226930
Reduced:	OF2N2C8H8 (2)
Stoich.:	AB2C2D8E8 (2)
Weight, g/mol:	376.169939
ΔH_f, kcal/mol:	-217.46
Dipole, Da:	1.66
IP(EA), eV:	-9.55(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-[1-(3-fluorophenyl)pyrazol-3-yl]methanone

Drug info:

PubChemData

Smile

CN(C)C(=O)CN(CC(F)(F)F)C(=O)C1=NN(C=C1)C2=CC(=CC=C2)F

DOS

IR

Vibrations