Geometry & MOs

Info

ID:	310096
PubChem CID:	126574303
Reduced:	BrN2O3C20H27 (1)
Stoich.:	AB2C3D20E27 (1)
Weight, g/mol:	404.27153
ΔH_f, kcal/mol:	-130.76
Dipole, Da:	3.05
IP(EA), eV:	-9.07(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl benzoate

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=N1)C)Br)N2CCC3(C2)CCCC3)C(=O)C(=O)OC(C)C

DOS

IR

Vibrations