Geometry & MOs

Info

ID:	398212
PubChem CID:	135032321
Reduced:	NO2H10C12 (2)
Stoich.:	AB2C10D12 (2)
Weight, g/mol:	453.285223
ΔH_f, kcal/mol:	-78.76
Dipole, Da:	3.94
IP(EA), eV:	-8.28(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,4R,9bS)-4-[[[N'-[(Z)-but-2-enyl]carbamimidoyl]amino]methyl]-1-[N'-(3-methylbut-2-enyl)carbamimidoyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-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

C1=CC=C2C(=C1)C(=O)/C(=C\NC3=CC=CC=C3N)/C(O2)CC(=O)C4=CC=CC=C4O

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=CC=C2C(=C1)C(=O)/C(=C\NC3=CC=CC=C3N)/C(O2)CC(=O)C4=CC=CC=C4O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):