Geometry & MOs

Info

ID:	402809
PubChem CID:	135057360
Reduced:	N3P3C14O18H23 (1)
Stoich.:	A3B3C14D18E23 (1)
Weight, g/mol:	160.073559
ΔH_f, kcal/mol:	-814.58
Dipole, Da:	14.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.826421
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-2-acetyloxybutanoate

Drug info:

PubChemData

Smile

C[C@](CO)([C@@H](COP(=O)([O-])OOP(=O)(O)OC[C@H]1[C@@H]([C@@H]([C@H](O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)([O-])[O-]

DOS

IR

Vibrations