Geometry & MOs

Info

ID:

302079

PubChem CID:

124349240

Reduced:

SN2O6H22C23 (1)

Stoich.:

AB2C6D22E23 (1)

Weight, g/mol:

403.150053

ΔHf, kcal/mol:

-180.79

Dipole, Da:

5.88

IP(EA), eV:

 -9.74(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1([C@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@H](C3=CC=CC=C3)C(=O)OC4=CC=CC=C4)C(=O)O)C

DOS

IR

Vibrations