Geometry & MOs

Info

ID:

185113

PubChem CID:

77256098

Reduced:

ClSO3N6C26H37 (1)

Stoich.:

ABC3D6E26F37 (1)

Weight, g/mol:

533.233972

ΔHf, kcal/mol:

-100.02

Dipole, Da:

5.96

IP(EA), eV:

 -8.44(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[[5-chloro-2-[[4-(cyclopropylmethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide

Drug info:

PubChemData

Smile

CS(=O)(=O)NC1CCCCC1NC2=NC(=NC=C2Cl)NC3=CC4=C(CCC(CC4)N5CCOCC5)C=C3

DOS

IR

Vibrations