Geometry & MOs

Info

ID:

38141

PubChem CID:

8027397

Reduced:

ClNOC12H17 (1)

Stoich.:

ABCD12E17 (1)

Weight, g/mol:

224.071154

ΔHf, kcal/mol:

-18.46

Dipole, Da:

9.18

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.002945

Charge, e:

 -1

Chem-info

IUPAC name:

5-methyl-3H-benzo[e]indole-2-carboxylate

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)Cl)[C@@H]2CCC[NH2+]2

DOS

IR

Vibrations