Geometry & MOs

Info

ID:	43546
PubChem CID:	10321448
Reduced:	N2O2S3H16C23 (1)
Stoich.:	A2B2C3D16E23 (1)
Weight, g/mol:	448.308979
ΔH_f, kcal/mol:	52.8
Dipole, Da:	7.43
IP(EA), eV:	-9.15(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,3aS,3bS,9aR,9bS,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,9b,10,11-decahydrocyclopenta[i]phenanthridine-1-carboxamide

Drug info:

PubChemData

Smile

C1=CSC(=C1)C2=CC(=NC(=C2C#N)SCC3=CC=C(C=C3)CC(=O)O)C4=CC=CS4

DOS

IR

Vibrations