Geometry & MOs

Info

ID:	191423
PubChem CID:	78144942
Reduced:	BrNO2C30H32 (1)
Stoich.:	ABC2D30E32 (1)
Weight, g/mol:	408.204907
ΔH_f, kcal/mol:	-48.22
Dipole, Da:	3.46
IP(EA), eV:	-8.21(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1,4a-dimethyl-7-(4-nitroanilino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

Drug info:

PubChemData

Smile

CC12CCCC(C1CCC3=C2C=CC(=C3)NC4=CC=C(C=C4)C5=CC=C(C=C5)Br)(C)C(=O)OC

DOS

IR

Vibrations