Geometry & MOs

Info

ID:

185115

PubChem CID:

77256100

Reduced:

ClSO2N7C27H40 (1)

Stoich.:

ABC2D7E27F40 (1)

Weight, g/mol:

512.230267

ΔHf, kcal/mol:

-57.12

Dipole, Da:

8.37

IP(EA), eV:

 -7.94(-0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[5-chloro-2-[[7-(2-hydroxyethylamino)-4-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2CCC3=C(CC2)C=C(C=C3)NC4=NC=C(C(=N4)NC5CCCCC5NS(=O)(=O)C)Cl

DOS

IR

Vibrations