Geometry & MOs

Info

ID:	307383
PubChem CID:	125299746
Reduced:	BrSO2N4C16H17 (1)
Stoich.:	ABC2D4E16F17 (1)
Weight, g/mol:	478.210387
ΔH_f, kcal/mol:	-1.38
Dipole, Da:	6.33
IP(EA), eV:	-9.03(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-2-[[(4R)-4-butyl-2-oxo-3,4-dihydrochromen-7-yl]oxy]propanoyl]amino]-3-(2H-indol-3-yl)propanoic acid

Drug info:

PubChemData

Smile

C1CSCCN1C(=O)[C@H]2CC(=O)N(C2)[C@H]3C4=C(C=C(C=C4)Br)N=N3

DOS

IR

Vibrations