Geometry & MOs

Info

ID:	438073
PubChem CID:	135227644
Reduced:	OS5N6H42C82 (1)
Stoich.:	AB5C6D42E82 (1)
Weight, g/mol:	275.1674
ΔH_f, kcal/mol:	431.58
Dipole, Da:	5.92
IP(EA), eV:	-8.1(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-9-(4-methylphenyl)-1,4,4a,9a-tetrahydrocarbazole

Drug info:

Smile

C1=CC=C(C=C1)C2=NC(=NC3=C2SC4=CC=CC=C43)N5C6=CC=CC=C6C7=C5C8=C(C9=C7C=C(C=C9)C1=CC2=C(C=C1)SC1=C(C=CC=C1S2)C1=NC(=NC2=C1OC1=CC=CC=C12)N1C2=CC=CC=C2C2=C1C1=C(C3=CC=CC=C32)SC2=CC=CC=C21)SC1=CC=CC=C18

DOS

IR

Vibrations