Geometry & MOs

Info

ID:	159402
PubChem CID:	57269840
Reduced:	NO5C23H33 (2)
Stoich.:	AB5C23D33 (2)
Weight, g/mol:	377.173942
ΔH_f, kcal/mol:	-410.2
Dipole, Da:	8.79
IP(EA), eV:	-6.16(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4aS)-2-methyl-7-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol

Drug info:

PubChemData

Smile

CC(=O)OC1=C(C=C(C=C1)C[N+]2(C3CCC2CC(C3)OC(=O)CCCCCCCCC(=O)OC4CC5CCC(C4)[N+]5(C)CC6=CC(=C(C=C6)OC(=O)C)OC)C)OC

DOS

IR

Vibrations