Geometry & MOs

Info

ID:	227288
PubChem CID:	87561056
Reduced:	F3N4O8C92H111 (1)
Stoich.:	A3B4C8D92E111 (1)
Weight, g/mol:	199.084458
ΔH_f, kcal/mol:	-399.1
Dipole, Da:	2.91
IP(EA), eV:	-7.92(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1-hydroxy-4-isocyanatobutan-2-yl) (E)-but-2-enoate

Drug info:

Smile

CCCCCC1CCC(CC1)C2CCC(CC2)C(=O)OC3=CC=C(C=C3)N4CCN(CC4)C5=C(C=C6C(=C5)C7=C(C8=C6OC(C=C8)(C9=CC=C(C=C9)OC)C1=CC=C(C=C1)OC)C(C1=CC=CC=C17)(C(F)(F)F)OC)N1CCN(CC1)C1=CC=C(C=C1)OC(=O)C1CCC(CC1)C1CCC(CC1)CCCCC

DOS

IR

Vibrations