Geometry & MOs

Info

ID:	244917
PubChem CID:	99431592
Reduced:	N2O2F3H19C21 (1)
Stoich.:	A2B2C3D19E21 (1)
Weight, g/mol:	479.149047
ΔH_f, kcal/mol:	-174.47
Dipole, Da:	5.95
IP(EA), eV:	-9.13(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]propanamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)[C@@](CCNC(=O)C2=CC(=CC=C2)N3C=CC=C3)(C(F)(F)F)O

DOS

IR

Vibrations