Geometry & MOs

Info

ID:	85359
PubChem CID:	49874312
Reduced:	HgO2C13H19 (1)
Stoich.:	AB2C13D19 (1)
Weight, g/mol:	413.143429
ΔH_f, kcal/mol:	-60.25
Dipole, Da:	5.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.881840
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(1R,3R,4R,5R,8S)-2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]octan-3-yl]acetic acid

Drug info:

PubChemData

Smile

CCCCCCC(=O)O.C1=CC=C(C=C1)[Hg]

DOS

IR

Vibrations