Geometry & MOs

Info

ID:	230216
PubChem CID:	87570432
Reduced:	N3O4F6H15C21 (1)
Stoich.:	A3B4C6D15E21 (1)
Weight, g/mol:	830.527913
ΔH_f, kcal/mol:	-417.57
Dipole, Da:	0.95
IP(EA), eV:	-9.36(-2.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9,11-dioxo-5,12-bis(3-pyrrolidin-1-ylpropylamino)-6-[(Z)-N'-(3-pyrrolidin-1-ylpropylamino)carbamimidoyl]-3-[(3-pyrrolidin-1-ylpropylamino)carbamoyl]-10-azatricyclo[6.3.2.02,7]trideca-1(12),2(7),3,5,8(13)-pentaene-4-carboxylic 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

CCOC(=O)CNC(=O)C1=C2C(=NC(=CN2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C=CC1=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

CCOC(=O)CNC(=O)C1=C2C(=NC(=CN2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C=CC1=O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):