Geometry & MOs

Info

ID:

165027

PubChem CID:

74487175

Reduced:

O2N3C24H32 (1)

Stoich.:

A2B3C24D32 (1)

Weight, g/mol:

387.179421

ΔHf, kcal/mol:

-55.78

Dipole, Da:

5.28

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.791802

Charge, e:

 0

Chem-info

IUPAC name:

[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinoline-3-carboxylate

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C(C(C)C)[NH2+]CC(=O)NC2=CC3=C(C=C2)N(CC3)C(=O)C

DOS

IR

Vibrations