Geometry & MOs

Info

ID:

298661

PubChem CID:

117653701

Reduced:

ClO3N6C13H17 (1)

Stoich.:

AB3C6D13E17 (1)

Weight, g/mol:

850.401375

ΔHf, kcal/mol:

-77.11

Dipole, Da:

3.73

IP(EA), eV:

 -9.26(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3R)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

C1CC2(C1)CN(CCN2C3=C(C(=NC(=N3)N)Cl)NC=O)C(=O)O

DOS

IR

Vibrations