Geometry & MOs

Info

ID:

170069

PubChem CID:

75192632

Reduced:

FeN4O16C42H48 (1)

Stoich.:

AB4C16D42E48 (1)

Weight, g/mol:

355.155036

ΔHf, kcal/mol:

-535.97

Dipole, Da:

15.3

IP(EA), eV:

 -8.58(-1.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 1-[(6-chloro-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)methyl]piperidine-2-carboxylate

Drug info:

PubChemData

Smile

CC1(C(C2C=C3C(C(=C([N-]3)C=C4C(C(C([N-]4)C=C5C(C(=C([N-]5)C=C1[N-]2)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O.[Fe+4]

DOS

IR

Vibrations