Geometry & MOs

Info

ID:	191111
PubChem CID:	78105533
Reduced:	P3S3N8O25C48H49 (1)
Stoich.:	A3B3C8D25E48F49 (1)
Weight, g/mol:	454.152872
ΔH_f, kcal/mol:	-1012.56
Dipole, Da:	15.32
IP(EA), eV:	-8.89(-2.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dibenzyl 2-(2-amino-3-cyano-4H-chromen-4-yl)propanedioate

Drug info:

Smile

CC(C)(C)C(C1=C(C=C(C(=C1)OC)C#CCNC(=O)C2=CC(=C(C=C2)C3=C4C=CC(=N)C(=C4OC5=C3C=CC(=C5S(=O)(=O)O)N)S(=O)(=O)O)C(=O)O)[N+](=O)[O-])OCC6=CN(C7=NC=NC(=C67)N)C8CC(C(O8)COP(=S)(O)OP(=O)(O)OP(=O)(O)O)O

DOS

IR

Vibrations