Geometry & MOs

Info

ID:	80273
PubChem CID:	49833800
Reduced:	FO2N6H23C25 (1)
Stoich.:	AB2C6D23E25 (1)
Weight, g/mol:	449.152161
ΔH_f, kcal/mol:	-21.1
Dipole, Da:	4.92
IP(EA), eV:	-8.54(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-benzyl-N-[2-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1-methylpyrazole-3-sulfonamide

Drug info:

PubChemData

Smile

CCNC1=C(N=CC(=C1)C2=CC3=C4C(=CN=C3C=C2)N(C(=O)N4C5=C(N=C(C=C5)F)C)C)CO

DOS

IR

Vibrations