Geometry & MOs

Info

ID:	442951
PubChem CID:	135257071
Reduced:	PO4N5C14H17 (1)
Stoich.:	AB4C5D14E17 (1)
Weight, g/mol:	459.160807
ΔH_f, kcal/mol:	-95.08
Dipole, Da:	0.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762929
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S)-8-[5-(2-amino-3-chloropyridin-4-yl)sulfanyl-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

Drug info:

PubChemData

Smile

C1C[C@@H](O[C@@H]1CO[P+](=O)O)N2C=C(C3=C(N=CN=C32)N)C#CCN

DOS

IR

Vibrations