Geometry & MOs

Info

ID:	139849
PubChem CID:	52607475
Reduced:	N3O5C23H28 (1)
Stoich.:	A3B5C23D28 (1)
Weight, g/mol:	425.195071
ΔH_f, kcal/mol:	-81.18
Dipole, Da:	6.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.007988
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methylcarbamoyl]-5-nitrobenzoate

Drug info:

PubChemData

Smile

C[C@@H]1CCC[NH+](C1)CC2=CC=CC=C2CNC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])C(=O)OC

DOS

IR

Vibrations