Geometry & MOs

Info

ID:	181383
PubChem CID:	76740411
Reduced:	O8C21H25 (1)
Stoich.:	A8B21C25 (1)
Weight, g/mol:	449.129694
ΔH_f, kcal/mol:	-309.78
Dipole, Da:	4.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.118732
Charge, e:	0

Chem-info

IUPAC name:

[[1-[4-[4-(2-hydroxy-2-phenylethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate

Drug info:

PubChemData

Smile

CCC1(OC(=C(C(=O)O1)C=CC=CC=C2C(=O)OC(OC2=O)(CC)CC)[O-])CC

DOS

IR

Vibrations