Geometry & MOs

Info

ID:

297702

PubChem CID:

117626280

Reduced:

ClSO2N3C9H10 (1)

Stoich.:

ABC2D3E9F10 (1)

Weight, g/mol:

757.14404

ΔHf, kcal/mol:

38.19

Dipole, Da:

6.06

IP(EA), eV:

 -9.53(-1.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[3-(3-chloro-2-fluorophenyl)-1,2-dihydrotriazole-5-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoyl iodide

Drug info:

PubChemData

Smile

CCCSC1=NC(=C(C(=N1)Cl)[N+](=O)[O-])C=C

DOS

IR

Vibrations