Geometry & MOs

Info

ID:

320555

PubChem CID:

126661727

Reduced:

SO27N39C122H183 (1)

Stoich.:

AB27C39D122E183 (1)

Weight, g/mol:

325.184193

ΔHf, kcal/mol:

-1120.86

Dipole, Da:

15.31

IP(EA), eV:

 -8.24(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-3-[3-(4-fluorophenyl)-2,5-dimethylphenyl]-2-methyl-N-propylprop-2-enamide

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)C(=O)N3CCN(CC3)C4=CC5=C(C=C4)N=CN(C5=O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC6=CN=CN6)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)NC(CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC8=CNC9=CC=CC=C98)C(=O)N[C@@H](C(C)C)C(=O)N[C@](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)([C@](C)(N)O)N)NC(=O)C

DOS

IR

Vibrations