Geometry & MOs

Info

ID:	322538
PubChem CID:	126670427
Reduced:	ON4H35C38 (1)
Stoich.:	AB4C35D38 (1)
Weight, g/mol:	503.244501
ΔH_f, kcal/mol:	136.7
Dipole, Da:	3.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.461520
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

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(C2=C(N=CC=C2)N3C4=C(C=CC(=C4)OC5=CC(=CC(=C5)N6C=[N+](C7=CC=CC=C76)C)C(C)(C)C)C8=C3C1=CC=C8)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(C2=C(N=CC=C2)N3C4=C(C=CC(=C4)OC5=CC(=CC(=C5)N6C=[N+](C7=CC=CC=C76)C)C(C)(C)C)C8=C3C1=CC=C8)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):