Geometry & MOs

Info

ID:	325831
PubChem CID:	126685186
Reduced:	ClNS2O4C21H30 (1)
Stoich.:	ABC2D4E21F30 (1)
Weight, g/mol:	412.134445
ΔH_f, kcal/mol:	-172.64
Dipole, Da:	5.18
IP(EA), eV:	-8.89(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-hydroxy-3-(1-methylcyclohexa-2,4-dien-1-yl)-3-oxo-2-phenylpropyl] 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

CCOC(=O)C1=CSC(=N1)SCCC2[C@@H](C[C@H]([C@@H]2C(=C)C)OC3CCCCO3)Cl

DOS

IR

Vibrations