Geometry & MOs

Info

ID:

427606

PubChem CID:

135160496

Reduced:

FCl2S2N3O6H22C25 (1)

Stoich.:

AB2C2D3E6F22G25 (1)

Weight, g/mol:

553.278801

ΔHf, kcal/mol:

-200.86

Dipole, Da:

3.35

IP(EA), eV:

 -9.08(-1.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-acetamido-4-[[(1S,2S,14R,15R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methylamino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC1=C(OC(=O)O1)CN(CCCC2=C(C=CC(=C2)Cl)OC3=CC(=C(C=C3Cl)SNC4=NC=CS4)F)CC(=O)O

DOS

IR

Vibrations