Geometry & MOs

Info

ID:	49593
PubChem CID:	11533326
Reduced:	FSN3O5H22C25 (1)
Stoich.:	ABC3D5E22F25 (1)
Weight, g/mol:	495.248169
ΔH_f, kcal/mol:	-135.65
Dipole, Da:	4.79
IP(EA), eV:	-8.87(-1.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[7-[[(2S)-2-[4-(1-aminocyclohexyl)triazol-1-yl]hexanoyl]amino]-4-methyl-2-oxochromen-3-yl]acetic acid

Drug info:

PubChemData

Smile

C1C[C@H](N(C1)S(=O)(=O)C2=CC3=C(C=C2)N(C(=O)C3=O)CC4=CN=C(C=C4)F)COC5=CC=CC=C5

DOS

IR

Vibrations