Geometry & MOs

Info

ID:

233597

PubChem CID:

91145566

Reduced:

NSO4C20H21 (1)

Stoich.:

ABC4D20E21 (1)

Weight, g/mol:

940.210979

ΔHf, kcal/mol:

-94.39

Dipole, Da:

1.34

IP(EA), eV:

 -8.88(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[4-(amino-methylidene-oxo-lambda6-sulfanyl)phenyl]methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-fluorophenyl)methyl]-3-[[5-(1-hydroxyethenyl)pyridin-2-yl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

Drug info:

PubChemData

Smile

C1COC2(C3=C(C=CC(=C3)C(C4=CSC=C4)O)N(C2=O)CC5CC5)OC1

DOS

IR

Vibrations