Geometry & MOs

Info

ID:	390766
PubChem CID:	135000824
Reduced:	N2S2O5C29H30 (1)
Stoich.:	A2B2C5D29E30 (1)
Weight, g/mol:	313.204179
ΔH_f, kcal/mol:	-79.53
Dipole, Da:	4.71
IP(EA), eV:	-9.33(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (4aS,7aR)-4-methylidene-1-phenyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate

Drug info:

PubChemData

Smile

CC1(C2=CC=C(O2)C(C(=O)C3=CC(=NS3)C(=O)C(C4=CC=C(O4)C(C(=O)C5=CC1=NS5)(C)C)(C)C)(C)C)C

DOS

IR

Vibrations