Geometry & MOs

Info

ID:	137937
PubChem CID:	52287480
Reduced:	ClN2O4C22H22 (1)
Stoich.:	AB2C4D22E22 (1)
Weight, g/mol:	412.118985
ΔH_f, kcal/mol:	-66.0
Dipole, Da:	9.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.808105
Charge, e:	0

Chem-info

IUPAC name:

6-[[[(1S)-1-(2-chlorophenyl)ethyl]-cyclopropylamino]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indole-7,8-dione

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=CC=C1Cl)[NH+](CN2C3=CC4=C(C=C3C(=O)C2=O)OCCO4)C5CC5

DOS

IR

Vibrations