Geometry & MOs

Info

ID:	245176
PubChem CID:	99437767
Reduced:	O2F3N3C20H24 (1)
Stoich.:	A2B3C3D20E24 (1)
Weight, g/mol:	498.175933
ΔH_f, kcal/mol:	-225.83
Dipole, Da:	4.88
IP(EA), eV:	-7.85(0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(oxan-4-ylamino)phenyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

Drug info:

PubChemData

Smile

CC1=CC(=C(N1CC(F)(F)F)C)C(=O)NC2=CC=C(C=C2)NC3CCOCC3

DOS

IR

Vibrations