Geometry & MOs

Info

ID:

325911

PubChem CID:

126685517

Reduced:

ClSN4O6C33H51 (1)

Stoich.:

ABC4D6E33F51 (1)

Weight, g/mol:

626.306847

ΔHf, kcal/mol:

-264.74

Dipole, Da:

8.63

IP(EA), eV:

 -9.1(-0.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(1S,2S)-1-(3-cyclopropylphenyl)-3-[2-[2-(1,4-diazabicyclo[3.3.3]undec-6-yn-2-yl)ethyl]-3-fluoroanilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1(CC(CCO1)[C@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)N[C@H]3CCC[C@@H]3CCC[C@H]4CN[C@@H]5CCCS(=O)(=O)N4C5)NC(=O)OC)C

DOS

IR

Vibrations