Geometry & MOs

Info

ID:

215461

PubChem CID:

85084771

Reduced:

N5O17C44H61 (1)

Stoich.:

A5B17C44D61 (1)

Weight, g/mol:

931.35616

ΔHf, kcal/mol:

-697.97

Dipole, Da:

8.67

IP(EA), eV:

 -9.43(-1.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-[[4,4-difluoro-2-[[4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCN1C2C(=CC3=C1C=CC=C3[N+](=O)[O-])C(=O)N(C(=O)N2)CCOC4(CC(C(C(O4)C(C(COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)C(=O)O

DOS

IR

Vibrations