Geometry & MOs

Info

ID:	37016
PubChem CID:	8016144
Reduced:	O2N6H13C16 (1)
Stoich.:	A2B6C13D16 (1)
Weight, g/mol:	406.10574
ΔH_f, kcal/mol:	84.75
Dipole, Da:	20.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.816806
Charge, e:	-1

Chem-info

IUPAC name:

(2S)-2-[[2-[6-chloro-4-methyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetyl]amino]propanoate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)[O-])NC3=NC=NC4=C3NC=N4

DOS

IR

Vibrations