Geometry & MOs

Info

ID:	230282
PubChem CID:	87570577
Reduced:	ClN4O4C23H37 (1)
Stoich.:	AB4C4D23E37 (1)
Weight, g/mol:	830.527913
ΔH_f, kcal/mol:	-167.84
Dipole, Da:	2.12
IP(EA), eV:	-8.57(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9,11-dioxo-5,12-bis(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(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

CC(CCNC(=O)OC(C)(C)C)N1CCC(CC1)N(CC2=CC(=CC=C2)Cl)C(=O)NOC

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

CC(CCNC(=O)OC(C)(C)C)N1CCC(CC1)N(CC2=CC(=CC=C2)Cl)C(=O)NOC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):