Geometry & MOs

Info

ID:

307925

PubChem CID:

125310766

Reduced:

S2N6O11C32H40 (1)

Stoich.:

A2B6C11D32E40 (1)

Weight, g/mol:

440.130697

ΔHf, kcal/mol:

-445.93

Dipole, Da:

15.47

IP(EA), eV:

 -9.13(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-2-(1,3-benzothiazol-2-yl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one

Drug info:

PubChemData

Smile

CC1([C@@H](N[C@H](S1)[C@H](C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@@H]([C@@H]3N[C@@H](C(S3)(C)C)C(=O)O)C(=O)O)NC(=O)[C@@H](C4=CC=C(C=C4)O)N)C(=O)O)C

DOS

IR

Vibrations