Geometry & MOs

Info

ID:

296978

PubChem CID:

117604036

Reduced:

ON3C16H18 (2)

Stoich.:

AB3C16D18 (2)

Weight, g/mol:

373.261694

ΔHf, kcal/mol:

12.43

Dipole, Da:

5.13

IP(EA), eV:

 -8.64(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-1-(furan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

Drug info:

PubChemData

Smile

CC1=CC(=CC2=C1N=CN=C2N3CCC4=C(C3)C=C(C=C4)C(=O)N5CCN(CC5)C(C)C)C6=CN=C(C=C6)OC

DOS

IR

Vibrations