Geometry & MOs

Info

ID:

316253

PubChem CID:

126630467

Reduced:

N11H105C170 (1)

Stoich.:

A11B105C170 (1)

Weight, g/mol:

571.316998

ΔHf, kcal/mol:

793.89

Dipole, Da:

3.21

IP(EA), eV:

 -8.05(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-1-[(2S)-2-[[(2S)-2-[[4-(2-ethyl-8-fluoroquinolin-7-yl)-2,2-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C4=CC5=C(C=C4)C6=CC=CC=C6N5C7=CC=CC=C7)C8=C2C=CC(=C8)C9=CC1=C(C=C9)C2=CC=CC=C2N1C1=CC=C(C=C1)C1=NC(=NC2=C1C=C(C=C2)C1=CC(=CC=C1)N1C2=CC=CC=C2C2=C1C=C(C=C2)C1=CC2=C(C=C1)N(C1=C2C=C(C=C1)C1=CC2=C(C=C1)C1=CC=CC=C1N2C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=C1C=C(C=C2)C1=CC2=C(C=C1)N(C1=C2C=C(C=C1)C1=CC2=C(C=C1)C1=CC=CC=C1N2C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations