Geometry & MOs

Info

ID:

162004

PubChem CID:

57393294

Reduced:

FSN33O34C160H214 (1)

Stoich.:

ABC33D34E160F214 (1)

Weight, g/mol:

489.125583

ΔHf, kcal/mol:

-1456.45

Dipole, Da:

17.08

IP(EA), eV:

 -8.93(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[2-[(2,4-dichlorophenyl)methyl]-5-propan-2-yloxypyrazol-3-yl]-N-pentylsulfonylpropanamide

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)NCC(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N6CCC[C@H]6C(=O)NCC(=O)N[C@@H](CC7=CC=CC=C7)C(=O)NCC(=O)N[C@@H](CC8=CC=CC=C8)C(=O)N9CCC[C@H]9C(=O)N1CCC(CC1)C1=NOC2=C1C=CC(=C2)F)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CCC(=O)OC1CCCCC1)NC(=O)CNC(=S)NC1=CC=C(C=C1)OC

DOS

IR

Vibrations