Geometry & MOs

Info

ID:

417396

PubChem CID:

135093187

Reduced:

NSO3C16H21 (1)

Stoich.:

ABC3D16E21 (1)

Weight, g/mol:

752.364596

ΔHf, kcal/mol:

-113.45

Dipole, Da:

5.15

IP(EA), eV:

 -9.16(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]-2-(1,2,4-triazol-1-yl)benzamide

Drug info:

PubChemData

Smile

C1COCC1C(=O)N2CCC3(CC2)C4=C(CCO3)C=CS4

DOS

IR

Vibrations