Geometry & MOs

Info

ID:	139523
PubChem CID:	52548547
Reduced:	BrFNS2C12H15 (1)
Stoich.:	ABCD2E12F15 (1)
Weight, g/mol:	463.171891
ΔH_f, kcal/mol:	-20.49
Dipole, Da:	4.44
IP(EA), eV:	-8.58(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-oxo-2-[(4S)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl] 4-(diethylamino)benzoate

Drug info:

PubChemData

Smile

CCN(CC)C(=S)SCC1=C(C=C(C=C1)F)Br

DOS

IR

Vibrations