Geometry & MOs

Info

ID:	402289
PubChem CID:	135055361
Reduced:	CrO10H25C26 (1)
Stoich.:	AB10C25D26 (1)
Weight, g/mol:	342.146724
ΔH_f, kcal/mol:	-184.42
Dipole, Da:	2.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.761007
Charge, e:	0

Chem-info

IUPAC name:

diethyl (7S)-5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate

Drug info:

PubChemData

Smile

[CH3-].CCOC(=O)C1=CC(=C[C@H](C(=C1)C(=O)OCC)C2=CC=CC=C2)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]

DOS

IR

Vibrations