Geometry & MOs

Info

ID:	432537
PubChem CID:	135172670
Reduced:	O3N7C25H27 (1)
Stoich.:	A3B7C25D27 (1)
Weight, g/mol:	454.259343
ΔH_f, kcal/mol:	-21.37
Dipole, Da:	10.67
IP(EA), eV:	-9.07(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-N-buta-1,3-dien-2-yl-4-N-methyl-4-N-[2-[1-[[4-(2-methylidenepyrrolidin-1-yl)pyrimidin-2-yl]amino]ethyl]pyrimidin-5-yl]benzene-1,4-diamine

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

C[C@@H](C1=NC=C(C=N1)C2=CC(=CC=C2)NC(=O)C=C)NC3=NC=CC(=N3)N4[C@H](COC4=O)C(C)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

C[C@@H](C1=NC=C(C=N1)C2=CC(=CC=C2)NC(=O)C=C)NC3=NC=CC(=N3)N4[C@H](COC4=O)C(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):