Geometry & MOs

Info

ID:	15949
PubChem CID:	456120
Reduced:	SN5O6H27C28 (1)
Stoich.:	AB5C6D27E28 (1)
Weight, g/mol:	561.168205
ΔH_f, kcal/mol:	-135.76
Dipole, Da:	7.2
IP(EA), eV:	-8.71(-1.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(10-cyano-1,2-dimethoxyanthracen-9-yl)-N'-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]carbamimidothioic acid

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=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=C(NC3=C4C(=C(C5=CC=CC=C53)C#N)C=CC(=C4OC)OC)S

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=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=C(NC3=C4C(=C(C5=CC=CC=C53)C#N)C=CC(=C4OC)OC)S

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):