Geometry & MOs

Info

ID:

180726

PubChem CID:

76675757

Reduced:

ClO2N7C29H32 (1)

Stoich.:

AB2C7D29E32 (1)

Weight, g/mol:

560.150971

ΔHf, kcal/mol:

-20.79

Dipole, Da:

6.67

IP(EA), eV:

 -8.38(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]urea

Drug info:

PubChemData

Smile

C1CCC(C1)NC(=O)N2CCC(C2)C(=O)NC3=C4CCC5=CC(=CC=C5)NC6=NC=C(C(=N6)NC(=C4)C=C3)Cl

DOS

IR

Vibrations