Geometry & MOs

Info

ID:

54690

PubChem CID:

17389108

Reduced:

SN3O4H21C24 (1)

Stoich.:

AB3C4D21E24 (1)

Weight, g/mol:

702.190538

ΔHf, kcal/mol:

1.89

Dipole, Da:

10.13

IP(EA), eV:

 -9.06(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide

Drug info:

PubChemData

Smile

C1CCC2C(C1)C(=C(C(=O)O2)[N+](=O)[O-])NC3=NC(=C(S3)C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations