Geometry & MOs

Info

ID:

186528

PubChem CID:

77442747

Reduced:

ClSN4O6C33H39 (1)

Stoich.:

ABC4D6E33F39 (1)

Weight, g/mol:

649.273419

ΔHf, kcal/mol:

-174.84

Dipole, Da:

6.84

IP(EA), eV:

 -8.68(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N'-[[2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]amino]-1,3-benzoxazol-5-yl]sulfonyl]-N,N-dimethylmethanimidamide

Drug info:

PubChemData

Smile

CC(C)C1CSC(=N1)C2=NC3=C(C=CC(=C3Cl)OC)C(=C2)OC4CC5C(=O)NC6(CC6C=CCCCCCC(=O)N5C4)C(=O)O

DOS

IR

Vibrations