Geometry & MOs

Info

ID:	307603
PubChem CID:	125307711
Reduced:	BrN2O5H23C27 (1)
Stoich.:	AB2C5D23E27 (1)
Weight, g/mol:	460.163436
ΔH_f, kcal/mol:	-81.68
Dipole, Da:	9.59
IP(EA), eV:	-8.86(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (3S,9aS)-2-[2-(4,7-dimethyl-2-oxochromen-5-yl)oxyacetyl]-1,3,4,9a-tetrahydropyrido[3,4-b]indole-3-carboxylate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)COC(=O)[C@H](CC2=C3C=CC=CC3=NC2)NC(=O)C4=CC=C(C=C4)Br

DOS

IR

Vibrations