Geometry & MOs

Info

ID:	424622
PubChem CID:	135123360
Reduced:	ClFON2C10H14 (1)
Stoich.:	ABCD2E10F14 (1)
Weight, g/mol:	540.240641
ΔH_f, kcal/mol:	-77.08
Dipole, Da:	2.79
IP(EA), eV:	-9.34(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid

Drug info:

PubChemData

Smile

CCC(CNCC1=C(C=CC(=N1)Cl)F)O

DOS

IR

Vibrations