Geometry & MOs

Info

ID:

325861

PubChem CID:

126685329

Reduced:

ClFSN4O6C30H38 (1)

Stoich.:

ABCD4E6F30G38 (1)

Weight, g/mol:

644.223547

ΔHf, kcal/mol:

-248.54

Dipole, Da:

9.14

IP(EA), eV:

 -8.9(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(1S)-1-[4-(4-chlorophenyl)oxan-4-yl]-2-[3-fluoro-2-[2-[(9S)-2-oxo-2lambda4-thia-1,7-diazabicyclo[4.3.3]dodec-11-yn-9-yl]ethyl]anilino]-2-oxoethyl]carbamate

Drug info:

PubChemData

Smile

COC(=O)N[C@H](C(=O)NC1=C(C(=CC=C1)F)CC[C@H]2CNC3CCCS(=O)(=O)N2C3)C4(CCOCC4)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations