Geometry & MOs

Info

ID:	334200
PubChem CID:	127252752
Reduced:	SN4O8C39H44 (1)
Stoich.:	AB4C8D39E44 (1)
Weight, g/mol:	550.125527
ΔH_f, kcal/mol:	-208.34
Dipole, Da:	7.86
IP(EA), eV:	-8.43(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[(6R,7S)-7'-chloro-4',6'-dimethoxy-6-methyl-3',8-dioxospiro[1,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-7,2'-1-benzofuran]-9-yl]benzoate

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[C@@H](C)[C@@H](C(=O)NC1=NC(=CS1)C2=CC3=C(C=C2)OCCCO3)NC4=CC=C5C(=CC4=O)[C@H](CCC6=CC(=C(C(=C65)OC)OC)OC)NC(=O)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

CC[C@@H](C)[C@@H](C(=O)NC1=NC(=CS1)C2=CC3=C(C=C2)OCCCO3)NC4=CC=C5C(=CC4=O)[C@H](CCC6=CC(=C(C(=C65)OC)OC)OC)NC(=O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):