Geometry & MOs

Info

ID:	169913
PubChem CID:	75166415
Reduced:	P3N8O13C14H21 (1)
Stoich.:	A3B8C13D14E21 (1)
Weight, g/mol:	282.146724
ΔH_f, kcal/mol:	-631.08
Dipole, Da:	7.29
IP(EA), eV:	-8.76(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3a-hydroxy-2-(2-hydroxypropan-2-yl)-7a-methoxy-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one

Drug info:

PubChemData

Smile

CC1(C(C(OC1N2C=C(C3=C(N=CN=C32)N)C4=NN(N=N4)C)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

DOS

IR

Vibrations