Geometry & MOs

Info

ID:

375666

PubChem CID:

134220729

Reduced:

NPO2C20H21 (3)

Stoich.:

ABC2D20E21 (3)

Weight, g/mol:

378.204239

ΔHf, kcal/mol:

-161.67

Dipole, Da:

2.41

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.759306

Charge, e:

 0

Chem-info

IUPAC name:

1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) 4-[4-(oxiran-2-yl)but-1-en-2-yl]cyclohexane-1,3-dicarboxylate

Drug info:

PubChemData

Smile

CC1N[P+]2(C(C2OC3=CC=C(C=C3)C(C)(C)C4=CC=C(C=C4)C)N[P+](N[P+]1(OC5=CC=CC=C5)OC6=CC=C(C=C6)C(C)(C)C7=CC=C(C=C7)C)(OC8=CC=CC=C8)OC9=CC=CC=C9)OC1=CC=CC=C1

DOS

IR

Vibrations