Geometry & MOs

Info

ID:

304341

PubChem CID:

124546059

Reduced:

P2N4O11C14H27 (1)

Stoich.:

A2B4C11D14E27 (1)

Weight, g/mol:

553.01862

ΔHf, kcal/mol:

-555.67

Dipole, Da:

14.59

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755255

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide

Drug info:

PubChemData

Smile

C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@H]1[C@@H]([C@H]([C@H](O1)N2C=CC(=NC2=O)N)O)O

DOS

IR

Vibrations