Geometry & MOs

Info

ID:	317920
PubChem CID:	126647650
Reduced:	BrClPN4O9C18H26 (1)
Stoich.:	ABCD4E9F18G26 (1)
Weight, g/mol:	341.175595
ΔH_f, kcal/mol:	-403.1
Dipole, Da:	7.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762484
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propyl] 2-methylpropanoate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C@]1(Cl)Br)N2C=CC(=O)NC2=O)CO[P+](=O)N[C@H](C)C(=O)OC(C)C)N

DOS

IR

Vibrations