Geometry & MOs

Info

ID:

191229

PubChem CID:

78120479

Reduced:

SP3N7O18C43H70 (1)

Stoich.:

AB3C7D18E43F70 (1)

Weight, g/mol:

496.154515

ΔHf, kcal/mol:

-956.81

Dipole, Da:

1.66

IP(EA), eV:

 -9.4(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]indazole-3-carbonitrile

Drug info:

PubChemData

Smile

CCCCCC=CCC=CCC=CCC=CCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O

DOS

IR

Vibrations