Geometry & MOs

Info

ID:

421023

PubChem CID:

135115249

Reduced:

NSO5C16H23 (1)

Stoich.:

ABC5D16E23 (1)

Weight, g/mol:

702.385331

ΔHf, kcal/mol:

-218.52

Dipole, Da:

5.51

IP(EA), eV:

 -9.88(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide

Drug info:

PubChemData

Smile

CCCCC1=CC=C(C=C1)S(=O)(=O)N2CC[C@@H]([C@@H](C2)O)C(=O)O

DOS

IR

Vibrations