Geometry & MOs

Info

ID:	307719
PubChem CID:	125308566
Reduced:	ClN2O5H23C25 (1)
Stoich.:	AB2C5D23E25 (1)
Weight, g/mol:	362.163043
ΔH_f, kcal/mol:	-146.83
Dipole, Da:	2.33
IP(EA), eV:	-8.63(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(5aS)-3-methyl-2,5a-dihydro-1H-azepino[4,5-b]indol-5-yl]-(3,4-dimethoxyphenyl)methanone

Drug info:

PubChemData

Smile

CC1=C(C(=O)OC2=CC(=C(C=C12)Cl)OC(=O)C)CC(=O)N[C@@H](C)CC3=C4C=CC=CC4=NC3

DOS

IR

Vibrations