Geometry & MOs

Info

ID:

61450

PubChem CID:

26709507

Reduced:

SN3O4C27H38 (1)

Stoich.:

AB3C4D27E38 (1)

Weight, g/mol:

499.250478

ΔHf, kcal/mol:

-119.81

Dipole, Da:

4.35

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.011539

Charge, e:

 0

Chem-info

IUPAC name:

3-(azepan-1-ylsulfonyl)-4-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)NCC2=CC=C(C=C2)C[NH+]3CCCCC3)S(=O)(=O)N4CCCCCC4

DOS

IR

Vibrations