Geometry & MOs

Info

ID:	140729
PubChem CID:	52748371
Reduced:	FN2O2C22H25 (1)
Stoich.:	AB2C2D22E25 (1)
Weight, g/mol:	412.223631
ΔH_f, kcal/mol:	-74.94
Dipole, Da:	2.28
IP(EA), eV:	-7.88(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[3-(2-methoxy-5-nitroanilino)-3-oxopropyl]-propyl-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]azanium

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)NC=C2C3CCN(CC3)C[C@@H](C4=CC(=CC=C4)F)O

DOS

IR

Vibrations