Geometry & MOs

Info

ID:	376095
PubChem CID:	134222098
Reduced:	SN2O5C21H22 (1)
Stoich.:	AB2C5D21E22 (1)
Weight, g/mol:	444.171893
ΔH_f, kcal/mol:	-178.59
Dipole, Da:	4.29
IP(EA), eV:	-8.88(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[6-[2-[4-(3-formamido-2-methylsulfanyl-3-oxopropyl)phenoxy]ethyl]pyridin-3-yl]methyl butanoate

Drug info:

PubChemData

Smile

CC(C1=CN=C(C=C1)CCOC2=CC=C(C=C2)C[C@@H]3C(=O)NC(=O)S3)OC(=O)C

DOS

IR

Vibrations