Geometry & MOs

Info

ID:	444016
PubChem CID:	135261045
Reduced:	FO2N5C29H32 (1)
Stoich.:	AB2C5D29E32 (1)
Weight, g/mol:	330.132805
ΔH_f, kcal/mol:	-41.9
Dipole, Da:	5.05
IP(EA), eV:	-8.47(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[1-[[4-(methylamino)-3-nitropyridin-2-yl]amino]ethyl]benzoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2CCN(CC2)C(=O)C(CC3=CC(=C(C=C3)OC4=C5C(=CNC5=NC=C4)C)F)N

DOS

IR

Vibrations