Geometry & MOs

Info

ID:	61301
PubChem CID:	26708058
Reduced:	ClFN2S2O3C19H22 (1)
Stoich.:	ABC2D2E3F19G22 (1)
Weight, g/mol:	499.09687
ΔH_f, kcal/mol:	-135.47
Dipole, Da:	5.37
IP(EA), eV:	-9.13(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-N-[(1S)-1-(2-chlorophenyl)ethyl]-2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CCN(CC1=CC=C(S1)Cl)C(=O)[C@H]2CCCN(C2)S(=O)(=O)C3=CC=C(C=C3)F

DOS

IR

Vibrations