Geometry & MOs

Info

ID:	335026
PubChem CID:	127253832
Reduced:	SN4O8C34H38 (1)
Stoich.:	AB4C8D34E38 (1)
Weight, g/mol:	420.14337
ΔH_f, kcal/mol:	-230.3
Dipole, Da:	13.97
IP(EA), eV:	-8.36(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,9S)-11-(1-methyl-2-oxoquinoline-4-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

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(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)N[C@@H](CCSC)C(=O)NC4=CC5=C(C=C4)NC(=O)CO5)OC)OC)OC

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(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)N[C@@H](CCSC)C(=O)NC4=CC5=C(C=C4)NC(=O)CO5)OC)OC)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):