Geometry & MOs

Info

ID:

433672

PubChem CID:

135173812

Reduced:

ClON6H31C34 (1)

Stoich.:

ABC6D31E34 (1)

Weight, g/mol:

476.245727

ΔHf, kcal/mol:

99.69

Dipole, Da:

5.08

IP(EA), eV:

 -8.18(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[1-hydroxyethyl(methyl)amino]-1-[(2S,4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1NC2=NC=CC3=CC(=CN=C32)C=C)C4=C(C(=CC=C4)NC(=O)C5=NC=C(C=C5)CN6CCCC6)Cl

DOS

IR

Vibrations