Geometry & MOs

Info

ID:	426073
PubChem CID:	135136346
Reduced:	P2N5O8C12H27 (1)
Stoich.:	A2B5C8D12E27 (1)
Weight, g/mol:	426.324629
ΔH_f, kcal/mol:	-415.93
Dipole, Da:	3.62
IP(EA), eV:	-8.86(0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(7a-cyclononyl-1,2,3,3a,4,5,6,7-octahydroindol-3-yl)-2-(benzylamino)propanoic acid

Drug info:

PubChemData

Smile

CNC1C2C(NCN1)N(CN2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)OP(=C)(O)O

DOS

IR

Vibrations