Geometry & MOs

Info

ID:	134484
PubChem CID:	51704945
Reduced:	FN2O5H19C28 (1)
Stoich.:	AB2C5D19E28 (1)
Weight, g/mol:	438.073097
ΔH_f, kcal/mol:	-125.32
Dipole, Da:	5.53
IP(EA), eV:	-8.68(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,11R,12S,16S)-11-[(4-chloro-3-nitrophenyl)carbamoyl]-13-oxo-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8,14-pentaen-15-olate

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

C1OC2=C(O1)C=C(C=C2)C(=O)[C@H]3[C@@H]4[C@@H]([C@H]5N3C=CC6=CC=CC=C56)C(=O)N(C4=O)C7=CC=C(C=C7)F

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

C1OC2=C(O1)C=C(C=C2)C(=O)[C@H]3[C@@H]4[C@@H]([C@H]5N3C=CC6=CC=CC=C56)C(=O)N(C4=O)C7=CC=C(C=C7)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):