Geometry & MOs

Info

ID:	435474
PubChem CID:	135191573
Reduced:	N3O4C23H23 (1)
Stoich.:	A3B4C23D23 (1)
Weight, g/mol:	411.215806
ΔH_f, kcal/mol:	-71.28
Dipole, Da:	6.92
IP(EA), eV:	-8.54(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (Z)-4-(cyclohexylamino)-3-formyl-4-[(Z)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-1-en-2-yl]oxybut-3-enoate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(O/C(=C\C2=CNC(=C2C)/N=C\C)/C1=O)N3CCC4=CC=CC=C43

DOS

IR

Vibrations