Geometry & MOs

Info

ID:	190106
PubChem CID:	77954518
Reduced:	SO2N6C26H34 (1)
Stoich.:	AB2C6D26E34 (1)
Weight, g/mol:	592.207959
ΔH_f, kcal/mol:	6.92
Dipole, Da:	3.03
IP(EA), eV:	-9.02(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-4,5-dihydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=NOC(=C1)CNC2=NC(=C(C(=N2)NCCC(CO)C(C)C(C)C)C3=NC4=CC=CC=C4S3)C

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=NOC(=C1)CNC2=NC(=C(C(=N2)NCCC(CO)C(C)C(C)C)C3=NC4=CC=CC=C4S3)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):