Geometry & MOs

Info

ID:	302254
PubChem CID:	124360907
Reduced:	SN3O5C22H29 (1)
Stoich.:	AB3C5D22E29 (1)
Weight, g/mol:	447.182792
ΔH_f, kcal/mol:	-221.77
Dipole, Da:	2.99
IP(EA), eV:	-8.9(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[6-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoylamino]-4-methylsulfanylbutanoic acid

Drug info:

PubChemData

Smile

CSCC[C@H](C(=O)O)NC(=O)CCCCCN1C(=O)[C@H]2CC3=CC=CC=C3CN2C1=O

DOS

IR

Vibrations