Geometry & MOs

Info

ID:	305206
PubChem CID:	124767531
Reduced:	NO2H27C28 (1)
Stoich.:	AB2C27D28 (1)
Weight, g/mol:	576.107959
ΔH_f, kcal/mol:	-30.02
Dipole, Da:	2.33
IP(EA), eV:	-9.08(0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,6aR)-5-(4-chlorophenyl)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

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(=O)[C@@H]3[C@@H](CC[C@H]([C@@H]3C2=O)C4=CC=CC=C4)C5=CC=CC=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=C(C(=CC=C1)N2C(=O)[C@@H]3[C@@H](CC[C@H]([C@@H]3C2=O)C4=CC=CC=C4)C5=CC=CC=C5)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):