Geometry & MOs

Info

ID:	37017
PubChem CID:	8016185
Reduced:	ClNO6C20H21 (1)
Stoich.:	ABC6D20E21 (1)
Weight, g/mol:	407.113565
ΔH_f, kcal/mol:	-231.13
Dipole, Da:	5.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761273
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(=O)OC2=CC(=C(C=C12)Cl)OCC=C(C)C)CC(=O)N[C@@H](C)C(=O)[O-]

DOS

IR

Vibrations