Geometry & MOs

Info

ID:	440143
PubChem CID:	135230043
Reduced:	F4N7O10C54H57 (1)
Stoich.:	A4B7C10D54E57 (1)
Weight, g/mol:	304.178693
ΔH_f, kcal/mol:	-546.64
Dipole, Da:	9.62
IP(EA), eV:	-9.32(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[2-(cyclohexylamino)-5-nitrosophenyl]propanoate

Drug info:

Smile

CCCOC(=O)[C@H](CC1=CC=C(C=C1)C2=C(N(C(=O)N(C2=O)C)C)C)NC(=O)C3=C(C=C(C=C3F)CNCC4=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)OCCC)F)F

DOS

IR

Vibrations