Geometry & MOs

Info

ID:	317433
PubChem CID:	126637638
Reduced:	O2N5C24H25 (1)
Stoich.:	A2B5C24D25 (1)
Weight, g/mol:	397.109627
ΔH_f, kcal/mol:	-6.14
Dipole, Da:	4.21
IP(EA), eV:	-8.72(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 7,7-dimethyl-5-(3-sulfinamoylphenyl)-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate

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(O[C@@H]2[C@H](C[C@H]([C@@H]2O1)N3C=CC4=C(N=CN=C43)N)CC5=CC6=C(C=CC=N6)C=C5)C

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(O[C@@H]2[C@H](C[C@H]([C@@H]2O1)N3C=CC4=C(N=CN=C43)N)CC5=CC6=C(C=CC=N6)C=C5)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):