Geometry & MOs

Info

ID:	242880
PubChem CID:	99213565
Reduced:	FN4O5H19C24 (1)
Stoich.:	AB4C5D19E24 (1)
Weight, g/mol:	454.167477
ΔH_f, kcal/mol:	-128.82
Dipole, Da:	2.35
IP(EA), eV:	-9.24(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-2-ethylsulfonyl-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CCOC(=O)C1=NN(C=C1)C2=CC=C(C=C2)NC(=O)C3=C(C=C(C=C3)F)NC(=O)C4=COC=C4

DOS

IR

Vibrations