Geometry & MOs

Info

ID:	432023
PubChem CID:	135172155
Reduced:	NC2P2O6H10 (1)
Stoich.:	AB2C2D6E10 (1)
Weight, g/mol:	361.272927
ΔH_f, kcal/mol:	-350.18
Dipole, Da:	1.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.767938
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[3-amino-4-[(1-methylpiperidin-4-yl)-(2-methylpropyl)amino]phenyl]butanoate

Drug info:

PubChemData

Smile

C(NC[P+](O)(O)O)P(=O)(O)O

DOS

IR

Vibrations