Geometry & MOs

Info

ID:	138592
PubChem CID:	52389861
Reduced:	O2S2N6H11C14 (1)
Stoich.:	A2B2C6D11E14 (1)
Weight, g/mol:	345.125946
ΔH_f, kcal/mol:	97.46
Dipole, Da:	5.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.008451
Charge, e:	0

Chem-info

IUPAC name:

(3R)-2-[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CCSC1=NC(=C(N=N1)C2=CC=CC=C2NC(=O)C3=CSN=N3)[O-]

DOS

IR

Vibrations