Geometry & MOs

Info

ID:	236961
PubChem CID:	92716438
Reduced:	N3O4H27C28 (1)
Stoich.:	A3B4C27D28 (1)
Weight, g/mol:	427.205991
ΔH_f, kcal/mol:	-63.13
Dipole, Da:	5.63
IP(EA), eV:	-8.63(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5S)-N-(3,5-dimethylphenyl)-5-(2-fluorophenyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxamide

Drug info:

PubChemData

Smile

CN1C2=CC=CC=C2C3=C1C(=O)N([C@@H]3C4=CC=C(C=C4)OC)CC(=O)NCC5=CC(=CC=C5)OC

DOS

IR

Vibrations