Geometry & MOs

Info

ID:	388936
PubChem CID:	134990645
Reduced:	S2O11N13C46H67 (1)
Stoich.:	A2B11C13D46E67 (1)
Weight, g/mol:	294.100442
ΔH_f, kcal/mol:	-484.69
Dipole, Da:	7.09
IP(EA), eV:	-9.43(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-(5H-chromeno[2,3-b]pyridin-7-yl)-2-cyanoacetate

Drug info:

Smile

C1C[C@H](N(C1)C(=O)[C@H](CS)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CS)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N

DOS

IR

Vibrations