Geometry & MOs

Info

ID:

233478

PubChem CID:

90944793

Reduced:

FS3N7O17C72H72 (1)

Stoich.:

AB3C7D17E72F72 (1)

Weight, g/mol:

1127.16677

ΔHf, kcal/mol:

-605.81

Dipole, Da:

17.29

IP(EA), eV:

 -8.27(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[azocan-1-yl-[2-(2,4-dichlorophenyl)-3-(4-iodophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-2-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazolidine-3-carboxamide

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=CC(=C(C=C1F)NC(=O)C)O)S(=O)(=O)C2=CC=C(C=C2)C.CC1=CC=C(C=C1)C(=O)NC2=C(C=C(C(=C2)OC3=CC=C(C=C3)OC)NC(=O)C(C)S(=O)(=O)C4=CC=C(C=C4)C)O.CC1=CC(=CC=C1)S(=O)(=O)CC(=O)NC2=CC(=C(C=C2)NC(=O)C3=CC=C(C=C3)N)O

DOS

IR

Vibrations