Geometry & MOs

Info

ID:	189715
PubChem CID:	77894126
Reduced:	ClN3O3C31H36 (1)
Stoich.:	AB3C3D31E36 (1)
Weight, g/mol:	623.385391
ΔH_f, kcal/mol:	-60.96
Dipole, Da:	5.34
IP(EA), eV:	-8.83(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-amino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-[(3-amino-2-hydroxypropyl)amino]-6-hydroxycyclohexyl]oxy-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-ol

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)(COC1=CC2=C(C=C1)OCC3=C(C2=CCCN4CCC(CC4)(C5=CC=C(C=C5)Cl)N)C=CC=N3)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)(COC1=CC2=C(C=C1)OCC3=C(C2=CCCN4CCC(CC4)(C5=CC=C(C=C5)Cl)N)C=CC=N3)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):