Geometry & MOs

Info

ID:

424740

PubChem CID:

135123757

Reduced:

FSN4O4C30H35 (1)

Stoich.:

ABC4D4E30F35 (1)

Weight, g/mol:

606.318161

ΔHf, kcal/mol:

-131.01

Dipole, Da:

2.75

IP(EA), eV:

 -8.47(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[[(4S)-4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

Drug info:

PubChemData

Smile

CCN1C2=C(C(=C(C=C2)C(CC(=O)O)C3=CC(=C(C=C3)C)CN4CC(CC5=C(S4(O)O)C=C(C=C5)F)C)C)N=N1

DOS

IR

Vibrations