Geometry & MOs

Info

ID:

68092

PubChem CID:

46507741

Reduced:

BrOSN5H24C28 (1)

Stoich.:

ABCD5E24F28 (1)

Weight, g/mol:

539.199111

ΔHf, kcal/mol:

74.12

Dipole, Da:

4.33

IP(EA), eV:

 -8.78(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(3,4-dimethoxyphenyl)-1-(11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=C2C3=C(C(=NC=N3)N4CCC(CC4)C(=O)NC5=CC=C(C=C5)Br)SC2=N1)C6=CC=CC=C6

DOS

IR

Vibrations