Geometry & MOs

Info

ID:	441386
PubChem CID:	135234462
Reduced:	FON10C33H37 (1)
Stoich.:	ABC10D33E37 (1)
Weight, g/mol:	740.520034
ΔH_f, kcal/mol:	100.94
Dipole, Da:	4.81
IP(EA), eV:	-8.68(-2.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[2-[3-[2-acetyl-4-[[2-[3-[3-acetyl-5-[3-(methylamino)propoxy]phenoxy]propylamino]ethylamino]methyl]phenoxy]propylamino]ethylamino]propyl]-6-(methylamino)hexan-2-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

CC(C)(C)CC(NC1=CN=CC(=C1)C2=NC=C3C(=C2)/C(=C/4\N=C5C(=CC=NC5=N4)C6=CC(=CC(=C6)F)NCCN(C)C)/NN3)O

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

CC(C)(C)CC(NC1=CN=CC(=C1)C2=NC=C3C(=C2)/C(=C/4\N=C5C(=CC=NC5=N4)C6=CC(=CC(=C6)F)NCCN(C)C)/NN3)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):