Geometry & MOs

Info

ID:

84159

PubChem CID:

49864654

Reduced:

ClN5O17C57H88 (1)

Stoich.:

AB5C17D57E88 (1)

Weight, g/mol:

387.231063

ΔHf, kcal/mol:

-772.77

Dipole, Da:

6.61

IP(EA), eV:

 -8.63(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-(4-methylpiperazin-1-yl)phenyl]-N-propan-2-ylnaphthalene-1-carboxamide

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]2([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CCNCCNC4=C(C=C5C(=C4)C(=O)C(=CN5C6CC6)C(=O)O)Cl)(C)OC)C)O[C@H]7[C@@H]([C@H](C[C@H](O7)C)N(C)C)O)(C)O)C)C)C)OC(=O)O2)C

DOS

IR

Vibrations