Geometry & MOs

Info

ID:

316954

PubChem CID:

126632141

Reduced:

S3N5H57C98 (1)

Stoich.:

A3B5C57D98 (1)

Weight, g/mol:

585.296262

ΔHf, kcal/mol:

461.55

Dipole, Da:

3.9

IP(EA), eV:

 -8.29(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-1-[2-[[(2S)-2-[[(E)-4-[8-fluoro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=CC=CC(=C4)C5=CC6=C(C=C5)N=C(N=C6C7=CC(=CC=C7)N8C9=CC=CC=C9C1=C8C=C(C=C1)C1=CC2=C(C=C1)C1=CC=CC=C1S2)C1=CC(=CC=C1)N1C2=CC=CC=C2C2=C1C=C(C=C2)C1=CC2=C(C=C1)C1=CC=CC=C1S2)C=C(C=C3)C1=CC2=C(C=C1)C1=CC=CC=C1S2

DOS

IR

Vibrations