Geometry & MOs

Info

ID:	16443
PubChem CID:	469265
Reduced:	BrNO4H9C13 (2)
Stoich.:	ABC4D9E13 (2)
Weight, g/mol:	645.94094
ΔH_f, kcal/mol:	-233.75
Dipole, Da:	13.32
IP(EA), eV:	-8.75(-1.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7,19-dibromo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

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

C1=CC2=C(C=C1Br)C3=C4C(=C5C6=C(C=CC(=C6)Br)N(C5=C3N2)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)OC4=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

C1=CC2=C(C=C1Br)C3=C4C(=C5C6=C(C=CC(=C6)Br)N(C5=C3N2)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)OC4=O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):