Geometry & MOs

Info

ID:	136011
PubChem CID:	51965346
Reduced:	N3O3C23H27 (1)
Stoich.:	A3B3C23D27 (1)
Weight, g/mol:	452.248407
ΔH_f, kcal/mol:	-95.1
Dipole, Da:	6.45
IP(EA), eV:	-8.95(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(1R)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-cyclopropyl-[(5-oxo-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl]azanium

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=C(C(=CC=C1)N2C[C@H](CC2=O)C(=O)N[C@@H](C3=CC=CC=C3)C(=O)N(C)C)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=C(C(=CC=C1)N2C[C@H](CC2=O)C(=O)N[C@@H](C3=CC=CC=C3)C(=O)N(C)C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):