Geometry & MOs

Info

ID:	393098
PubChem CID:	135019333
Reduced:	ClN2O3C15H16 (1)
Stoich.:	AB2C3D15E16 (1)
Weight, g/mol:	305.141579
ΔH_f, kcal/mol:	-2.99
Dipole, Da:	3.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.072343
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E)-3-(2-phenyl-1H-indol-3-yl)but-2-enoate

Drug info:

PubChemData

Smile

CC1(C2C=CC=C3C2=C(C[C@H](NC1[O])C(=O)OC)C=N3)Cl

DOS

IR

Vibrations