Geometry & MOs

Info

ID:

325633

PubChem CID:

126684268

Reduced:

N4O9C36H39 (2)

Stoich.:

A4B9C36D39 (2)

Weight, g/mol:

404.257612

ΔHf, kcal/mol:

-614.27

Dipole, Da:

11.15

IP(EA), eV:

 -8.28(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-methyl-10-(4-methylphenyl)-7-(4-nitrosobutyl)-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]butan-1-amine

Drug info:

PubChemData

Smile

CCC(C)(C)C1CC(=O)N(C1=O)CCCCCC(=O)NCCC(=O)NC2=C(C=CC(=C2)COC(=O)NC3=CC=CC(=C3)C4=CN5[C@@H](C4)C=NC6=C(C5=O)C=CC(=C6)OCCCOC7=CC8=C(C=C7)C(=O)N9C=C(C[C@H]9C=N8)C1=CC=C(C=C1)OC)O[C@H]1C(C([C@@H](C(O1)C(=O)O)O)O)O

DOS

IR

Vibrations