Geometry & MOs

Info

ID:	325055
PubChem CID:	126679412
Reduced:	SN3O5H25C27 (1)
Stoich.:	AB3C5D25E27 (1)
Weight, g/mol:	386.182829
ΔH_f, kcal/mol:	-75.12
Dipole, Da:	3.76
IP(EA), eV:	-9.06(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[2-hydroxy-1-(oxan-4-yl)ethyl]-9-(4-oxo-1H-pyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

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

CC1=CC=C(C=C1)S[C@H]2C(C([C@H](O2)[C@H](C)N=[N+]=[N-])OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4

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

CC1=CC=C(C=C1)S[C@H]2C(C([C@H](O2)[C@H](C)N=[N+]=[N-])OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):