Geometry & MOs

Info

ID:

425002

PubChem CID:

135124801

Reduced:

ClFNO5H29C31 (1)

Stoich.:

ABCD5E29F31 (1)

Weight, g/mol:

525.277361

ΔHf, kcal/mol:

-160.29

Dipole, Da:

5.07

IP(EA), eV:

 -9.01(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]thiophen-2-yl]propanoic acid

Drug info:

PubChemData

Smile

CC#C[C@@H](CC(=O)O)C1=CC=C(C=C1)O[C@@H]2CCC3=C(C=CC(=C23)F)C4=CC(=C(N=C4)OC5CCOCC5)Cl

DOS

IR

Vibrations