Geometry & MOs

Info

ID:	302045
PubChem CID:	124338891
Reduced:	P2N4O11C14H27 (1)
Stoich.:	A2B4C11D14E27 (1)
Weight, g/mol:	282.173213
ΔH_f, kcal/mol:	-505.5
Dipole, Da:	18.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.781647
Charge, e:	0

Chem-info

IUPAC name:

3-(4-propan-2-ylphenyl)-N-(pyridin-4-ylmethyl)propanamide

Drug info:

PubChemData

Smile

C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@H]1[C@H]([C@@H]([C@H](O1)N2C=CC(=NC2=O)N)O)O

DOS

IR

Vibrations