Geometry & MOs

Info

ID:	46611
PubChem CID:	10525576
Reduced:	N3O4C23H27 (1)
Stoich.:	A3B4C23D27 (1)
Weight, g/mol:	409.146013
ΔH_f, kcal/mol:	-109.1
Dipole, Da:	2.71
IP(EA), eV:	-9.35(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2,8,8-trimethyl-7H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C[C@@H](C[C@@H]([C@H](CC2=CC=CC=C2)N)O)NC(=O)OCC3=CN=CO3

DOS

IR

Vibrations