Geometry & MOs

Info

ID:

426567

PubChem CID:

135148849

Reduced:

O2N7H39C40 (1)

Stoich.:

A2B7C39D40 (1)

Weight, g/mol:

577.141375

ΔHf, kcal/mol:

98.44

Dipole, Da:

1.12

IP(EA), eV:

 -8.21(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazine-1-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1C2=NC3=CC(=CC(=C3O2)C#N)N(C)C4CCC4)C5=C(C(=CC=C5)NC6=NC=CC7=CC(=CN=C76)CN8CC[C@H](C8)O)C

DOS

IR

Vibrations