Geometry & MOs

Info

ID:	245414
PubChem CID:	99444467
Reduced:	BrFN2O2C16H16 (1)
Stoich.:	ABC2D2E16F16 (1)
Weight, g/mol:	425.195071
ΔH_f, kcal/mol:	-28.34
Dipole, Da:	4.57
IP(EA), eV:	-9.67(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]carbamoyl]-5-nitrobenzoate

Drug info:

PubChemData

Smile

CCN(CC1=C(C=CC(=C1)Br)F)C(=O)C2=NOC(=C2)C3CC3

DOS

IR

Vibrations