Geometry & MOs

Info

ID:

441218

PubChem CID:

135233690

Reduced:

OPN6C24H42 (1)

Stoich.:

ABC6D24E42 (1)

Weight, g/mol:

232.109944

ΔHf, kcal/mol:

-24.13

Dipole, Da:

15.74

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.859729

Charge, e:

 0

Chem-info

IUPAC name:

methyl 4-(3-hydroxycyclohexen-1-yl)benzoate

Drug info:

PubChemData

Smile

CC1(CCC(CC1NC(=O)CCN=C/C=C\N)C2=NC(=C(C=C2)NC[P+](C)(C)C)NC)C

DOS

IR

Vibrations