Geometry & MOs

Info

ID:	164983
PubChem CID:	74480371
Reduced:	FN3O3C21H23 (1)
Stoich.:	AB3C3D21E23 (1)
Weight, g/mol:	452.128017
ΔH_f, kcal/mol:	-129.84
Dipole, Da:	7.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.042128
Charge, e:	-1

Chem-info

IUPAC name:

2-[[4-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)benzoyl]amino]-4-methylsulfanylbutanoate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)NC(=O)C23C(CC([NH2+]3)C(C)O)C(=O)NC4=CC=C(C=C4)F

DOS

IR

Vibrations