Geometry & MOs

Info

ID:	26002
PubChem CID:	635542
Reduced:	NOC34H49 (1)
Stoich.:	ABC34D49 (1)
Weight, g/mol:	487.166473
ΔH_f, kcal/mol:	-91.05
Dipole, Da:	2.32
IP(EA), eV:	-8.18(0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butyl (7-formamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) carbonate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)NC3=C2CC4(C5CCC6(C(C5CC(=O)C4C3)CCC6C(C)CCCC(C)C)C)C

DOS

IR

Vibrations