Geometry & MOs

Info

ID:	395896
PubChem CID:	135026853
Reduced:	N4S4O21C59H80 (1)
Stoich.:	A4B4C21D59E80 (1)
Weight, g/mol:	413.330522
ΔH_f, kcal/mol:	-556.04
Dipole, Da:	1.02
IP(EA), eV:	-8.5(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]-3-methylbutanoate

Drug info:

Smile

CC1C(C(C(C(O1)O[C@H]2C#C/C=C\C#C[C@@H]\3[C@@H](C(=O)C(=C2/C3=C\CSSSC)NC(=O)OC)OC4CC(C(C(O4)C)O)OC(=O)C5=CC(=C(C=C5NC(=O)C(=C)OC)OC)OC)OC6CC(C(CO6)NC(C)C)OC)O)NOC7CC(C(C(O7)C)SC)O

DOS

IR

Vibrations