Geometry & MOs

Info

ID:

146083

PubChem CID:

53633634

Reduced:

PN6O17C110H171 (1)

Stoich.:

AB6C17D110E171 (1)

Weight, g/mol:

395.220892

ΔHf, kcal/mol:

-622.75

Dipole, Da:

4.1

IP(EA), eV:

 -8.72(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

octyl 3-[4-hydroxy-3-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenyl]propanoate

Drug info:

PubChemData

Smile

CCCCCCCCC1C(O1)CCCCCCCC(=O)OCC(CC)CCCC.CCCCCCCCOC(=O)CCC1=CC(=C(C=C1)O)N2N3N2C4=CC=CC=C43.CCCCC(CC)COC(=O)CC(=O)OCC(CC)CCCC.CC(C)(C)C1=CC(=C(C=C1)O)N2N3N2C4=CC=CC=C43.C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCCC3.C1CCC(CC1)OP=O

DOS

IR

Vibrations