Geometry & MOs

Info

ID:	437019
PubChem CID:	135213753
Reduced:	SN4C19H25 (1)
Stoich.:	AB4C19D25 (1)
Weight, g/mol:	414.172562
ΔH_f, kcal/mol:	94.69
Dipole, Da:	6.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.932444
Charge, e:	0

Chem-info

IUPAC name:

3-[[(2S)-2-(dimethylamino)-3-(2-oxo-1H-pyridin-4-yl)propyl]amino]-4-[[(2S)-1-thiophen-3-ylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione

Drug info:

PubChemData

Smile

CC[N+]1(CCN(CC1)C2=C3C=C(SC3=NC4=CC=CC=C4N2)C)C

DOS

IR

Vibrations