Geometry & MOs

Info

ID:	133672
PubChem CID:	51572275
Reduced:	SN2O4C20H20 (1)
Stoich.:	AB2C4D20E20 (1)
Weight, g/mol:	427.150053
ΔH_f, kcal/mol:	-111.08
Dipole, Da:	10.25
IP(EA), eV:	-8.93(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7R)-2-[(1S)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=C(C(=O)NC(=C1CCC(=O)OCC(=O)C2=CC=C(C=C2)SC)C)C#N

DOS

IR

Vibrations