Geometry & MOs

Info

ID:	311700
PubChem CID:	126596892
Reduced:	ClF2N4O4H25C30 (1)
Stoich.:	AB2C4D4E25F30 (1)
Weight, g/mol:	544.197629
ΔH_f, kcal/mol:	-173.78
Dipole, Da:	5.12
IP(EA), eV:	-9.3(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(4-propan-2-ylpiperidin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

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

C\1CNC(=O)C2=C(C=CC(=C2)NC(=O)O)C3=CC(=NC=C3)[C@H](C/C=C1)N4CCC(=CC4=O)C5=C(C=CC(=C5F)Cl)F

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

C\1CNC(=O)C2=C(C=CC(=C2)NC(=O)O)C3=CC(=NC=C3)[C@H](C/C=C1)N4CCC(=CC4=O)C5=C(C=CC(=C5F)Cl)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):