Geometry & MOs

Info

ID:

308291

PubChem CID:

125325809

Reduced:

SP3N7O18C27H44 (1)

Stoich.:

AB3C7D18E27F44 (1)

Weight, g/mol:

235.070539

ΔHf, kcal/mol:

-948.27

Dipole, Da:

7.67

IP(EA), eV:

 -9.44(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-methyl-2-[(6R)-6-methyl-5-oxo-6H-1,2,4-triazin-3-yl]pyrazole-3-carboxylic acid

Drug info:

PubChemData

Smile

CC[C@H](C(=O)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1[C@@H]([C@@H]([C@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O

DOS

IR

Vibrations