Geometry & MOs

Info

ID:

191040

PubChem CID:

78098841

Reduced:

N4O5C48H54 (1)

Stoich.:

A4B5C48D54 (1)

Weight, g/mol:

649.406585

ΔHf, kcal/mol:

-118.91

Dipole, Da:

3.04

IP(EA), eV:

 -8.68(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-[(5-ethenyl-2-bicyclo[2.2.2]octanyl)-(6-methoxyquinolin-4-yl)methyl]thiourea

Drug info:

PubChemData

Smile

CC1CC2CC3=C(C=CC(=[N+]3[O-])C4=CC5=C(CC6CC(CC57C6CCCN7C(=O)OCC8=CC=CC=C8)C)N=C4)C9(C1)C2CCCN9C(=O)OCC1=CC=CC=C1

DOS

IR

Vibrations