Geometry & MOs

Info

ID:	232497
PubChem CID:	87576321
Reduced:	NSO5C11H22 (1)
Stoich.:	ABC5D11E22 (1)
Weight, g/mol:	354.076265
ΔH_f, kcal/mol:	-181.07
Dipole, Da:	2.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759337
Charge, e:	0

Chem-info

IUPAC name:

[2-amino-4-chloro-7-[(3-chloro-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methanol

Drug info:

PubChemData

Smile

CC1(CC(=O)CC([N+]1(OC)OS(=O)(=O)C)(C)C)C

DOS

IR

Vibrations