Geometry & MOs

Info

ID:

226460

PubChem CID:

87457423

Reduced:

ClSF2O3N6C26H31 (2)

Stoich.:

ABC2D3E6F26G31 (2)

Weight, g/mol:

1156.464156

ΔHf, kcal/mol:

-278.88

Dipole, Da:

10.3

IP(EA), eV:

 -8.09(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methyl-5-(1-methylpyrazol-4-yl)benzamide

Drug info:

PubChemData

Smile

CN(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C4CCN(CCC4=C3)C(CF)CF)OC.CN(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C4CCN(CCC4=C3)C(CF)CF)OC

DOS

IR

Vibrations