Geometry & MOs

Info

ID:	245247
PubChem CID:	99438021
Reduced:	SO2N8H16C18 (1)
Stoich.:	AB2C8D16E18 (1)
Weight, g/mol:	458.119481
ΔH_f, kcal/mol:	105.32
Dipole, Da:	5.22
IP(EA), eV:	-9.2(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-2-ethylsulfonyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CSC1=NN=NN1C2=CC=CC(=C2)NC(=O)C3=NCC(=O)N(N3)C4=CC=CC=C4

DOS

IR

Vibrations