Geometry & MOs

Info

ID:	162256
PubChem CID:	57394079
Reduced:	N2O3F6H24C26 (1)
Stoich.:	A2B3C6D24E26 (1)
Weight, g/mol:	243.100777
ΔH_f, kcal/mol:	-360.98
Dipole, Da:	10.16
IP(EA), eV:	-8.53(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1OC)C2N3CCCC[C@@H]3[C@@H](O2)C4=CC(=NC5=C4C=CC=C5C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations