Geometry & MOs

Info

ID:

436899

PubChem CID:

135212754

Reduced:

NSH21C26 (1)

Stoich.:

ABC21D26 (1)

Weight, g/mol:

575.245392

ΔHf, kcal/mol:

111.18

Dipole, Da:

3.03

IP(EA), eV:

 -7.95(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[[(8R)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-6-methyl-4H-1,4-benzoxazin-3-one

Drug info:

PubChemData

Smile

C/C(=C/1\C(=C)SC2=CC=CC=C21)/C3=CC4=C(C=C3)N(C(=C)C5=CC=CC=C54)C

DOS

IR

Vibrations