Geometry & MOs

Info

ID:	440168
PubChem CID:	135230077
Reduced:	F4N8O11H50C51 (1)
Stoich.:	A4B8C11D50E51 (1)
Weight, g/mol:	254.170437
ΔH_f, kcal/mol:	-569.19
Dipole, Da:	5.2
IP(EA), eV:	-9.28(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2-butylsulfanylpropan-2-yl)-2-ethyl-3-methylidenecyclopentan-1-one

Drug info:

Smile

CC1=C(C(=O)N(C(=O)N1C)C)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=C(C=C(C=C3F)CN(CC4=CC(=C(C(=C4)F)C(=O)NC(CC5=CC=C(C=C5)C6=C(N(C(=O)N(C6=O)C)C)C)C(=O)O)F)C(=O)CCN)F

DOS

IR

Vibrations