Geometry & MOs

Info

ID:	218814
PubChem CID:	85090018
Reduced:	O2N3F4H27C28 (1)
Stoich.:	A2B3C4D27E28 (1)
Weight, g/mol:	513.133397
ΔH_f, kcal/mol:	-188.32
Dipole, Da:	9.07
IP(EA), eV:	-9.41(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide

Drug info:

PubChemData

Smile

C#CC1CCC(N1C(=O)CNC2CCC(CC2)OC3=CC(=C(C=C3)C(F)(F)F)C4=CC=C(C=C4)F)C#N

DOS

IR

Vibrations