Geometry & MOs

Info

ID:	230219
PubChem CID:	87570445
Reduced:	O3N4H20C23 (1)
Stoich.:	A3B4C20D23 (1)
Weight, g/mol:	704.412215
ΔH_f, kcal/mol:	-13.39
Dipole, Da:	6.7
IP(EA), eV:	-8.83(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9,11-dioxo-5-(2-piperidin-1-ylethylamino)-6-[(Z)-N'-(2-piperidin-1-ylethylamino)carbamimidoyl]-3-[(2-piperidin-1-ylethylamino)carbamoyl]-10-azatricyclo[6.3.2.02,7]trideca-1,3,5,7,12-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

C[C@](C=O)(N)NC1=CC=CC(=C1)C2=CC3=C(NC=C3C4=CC=C(C=C4)C(=O)O)N=C2

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[C@](C=O)(N)NC1=CC=CC(=C1)C2=CC3=C(NC=C3C4=CC=C(C=C4)C(=O)O)N=C2

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):