Geometry & MOs

Info

ID:	443168
PubChem CID:	135257950
Reduced:	N4C35H68 (1)
Stoich.:	A4B35C68 (1)
Weight, g/mol:	796.464919
ΔH_f, kcal/mol:	-24.2
Dipole, Da:	2.22
IP(EA), eV:	-8.36(2.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)-2-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one

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

CCC1(CCN(CC1)C(C)(C)CCC(C)(C)N2CCC3C(CC(C2)N3)CC(C)(C)N4CC(C4)(CC)CC)CC

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

CCC1(CCN(CC1)C(C)(C)CCC(C)(C)N2CCC3C(CC(C2)N3)CC(C)(C)N4CC(C4)(CC)CC)CC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):