Geometry & MOs

Info

ID:

184322

PubChem CID:

77145514

Reduced:

ClS2N4O17C49H57 (1)

Stoich.:

AB2C4D17E49F57 (1)

Weight, g/mol:

495.194314

ΔHf, kcal/mol:

-693.35

Dipole, Da:

4.7

IP(EA), eV:

 -8.8(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[bis(2-chloroethyl)amino]-4-methoxyphenyl]-7-cyclohexyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2C(N=C(SC2=NC3C(C(C(C(O3)COC(=O)C)OC4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)NC5=CC=CC=C5)SCC6=CC=CC=C6.Cl

DOS

IR

Vibrations