Geometry & MOs

Info

ID:

26324

PubChem CID:

644247

Reduced:

Cl3S3N4O13C67H72 (1)

Stoich.:

A3B3C4D13E67F72 (1)

Weight, g/mol:

361.142641

ΔHf, kcal/mol:

-435.7

Dipole, Da:

19.57

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.053929

Charge, e:

 0

Chem-info

IUPAC name:

[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(dimethylamino)acetate

Drug info:

PubChemData

Smile

CC1CC(NC2=C(C3=C(C=C12)C(=C4C=C5C(CC([NH+]=C5C(=C4O3)S(=O)(=O)[O-])(C)C)C)C6=C(C(=C(C(=C6Cl)SCC(=O)NCCCCCC(=O)NCC7=CC=C(C=C7)C#C[C@@]8(CC[C@@H]9[C@@]8(CC[C@H]1[C@H]9CCC2=C1C=CC(=C2)O)C)O)Cl)Cl)C(=O)O)S(=O)(=O)[O-])(C)C

DOS

IR

Vibrations