Geometry & MOs

Info

ID:	228278
PubChem CID:	87563796
Reduced:	NPC5O5H13 (1)
Stoich.:	ABC5D5E13 (1)
Weight, g/mol:	593.183461
ΔH_f, kcal/mol:	-255.72
Dipole, Da:	5.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.760549
Charge, e:	0

Chem-info

IUPAC name:

[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[dideuterio-(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

C(CO)C(CCO)(N)O[P+](=O)O

DOS

IR

Vibrations